4-[(2-bromo-4-chlorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(4-chloro-2-cyclopropylphenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(2-cyclopropyl-4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;(3S)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile;(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile

C124H108BrCl2F3N20O5 — CID 167672038

IUPAC4-[(2-bromo-4-chlorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(4-chloro-2-cyclopropylphenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(2-cyclopropyl-4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;(3S)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile;(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile
SMILESN#CC1(Cc2ccc(Cl)cc2Br)CCN(C(=O)c2ccccc2-c2ccncn2)CC1.N#CC1(Cc2ccc(Cl)cc2C2CC2)CCN(C(=O)c2ccccc2-c2ccncn2)CC1.N#CC1(Cc2ccc(F)cc2C2CC2)CCN(C(=O)c2ccccc2-c2ccncn2)CC1.N#C[C@@]1(Cc2ccc(F)cc2)CCN(C(=O)c2ccccc2-c2ccncn2)C1.N#C[C@]1(Cc2ccc(F)cc2)CCN(C(=O)c2ccccc2-c2ccncn2)C1
InChIInChI=1S/C27H25ClN4O.C27H25FN4O.C24H20BrClN4O.2C23H19FN4O/c2*28-21-8-7-20(24(15-21)19-5-6-19)16-27(17-29)10-13-32(14-11-27)26(33)23-4-2-1-3-22(23)25-9-12-30-18-31-25;25-21-13-18(26)6-5-17(21)14-24(15-27)8-11-30(12-9-24)23(31)20-4-2-1-3-19(20)22-7-10-28-16-29-22;2*24-18-7-5-17(6-8-18)13-23(14-25)10-12-28(15-23)22(29)20-4-2-1-3-19(20)21-9-11-26-16-27-21/h2*1-4,7-9,12,15,18-19H,5-6,10-11,13-14,16H2;1-7,10,13,16H,8-9,11-12,14H2;2*1-9,11,16H,10,12-13,15H2/t;;;2*23-/m...10/s1
InChIKeyUGIMGHZDOXXDKM-RJWGIEDLSA-N
MW2166.17 g/mol
LogP24.12
Rot. Bonds22

About 4-[(2-bromo-4-chlorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(4-chloro-2-cyclopropylphenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(2-cyclopropyl-4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;(3S)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile;(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile

4-[(2-bromo-4-chlorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(4-chloro-2-cyclopropylphenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(2-cyclopropyl-4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;(3S)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile;(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile (PubChem CID 167672038) has the molecular formula C124H108BrCl2F3N20O5 and a molecular weight of 2166.17 g/mol. Its IUPAC name is 4-[(2-bromo-4-chlorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(4-chloro-2-cyclopropylphenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(2-cyclopropyl-4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;(3S)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile;(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name4-[(2-bromo-4-chlorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(4-chloro-2-cyclopropylphenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(2-cyclopropyl-4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;(3S)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile;(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile
PubChem CID167672038
Molecular FormulaC124H108BrCl2F3N20O5
Molecular Weight2166.17 g/mol
Exact Mass2162.73
IUPAC Name4-[(2-bromo-4-chlorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(4-chloro-2-cyclopropylphenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(2-cyclopropyl-4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;(3S)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile;(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile
SMILESN#CC1(Cc2ccc(Cl)cc2Br)CCN(C(=O)c2ccccc2-c2ccncn2)CC1.N#CC1(Cc2ccc(Cl)cc2C2CC2)CCN(C(=O)c2ccccc2-c2ccncn2)CC1.N#CC1(Cc2ccc(F)cc2C2CC2)CCN(C(=O)c2ccccc2-c2ccncn2)CC1.N#C[C@@]1(Cc2ccc(F)cc2)CCN(C(=O)c2ccccc2-c2ccncn2)C1.N#C[C@]1(Cc2ccc(F)cc2)CCN(C(=O)c2ccccc2-c2ccncn2)C1
InChIInChI=1S/C27H25ClN4O.C27H25FN4O.C24H20BrClN4O.2C23H19FN4O/c2*28-21-8-7-20(24(15-21)19-5-6-19)16-27(17-29)10-13-32(14-11-27)26(33)23-4-2-1-3-22(23)25-9-12-30-18-31-25;25-21-13-18(26)6-5-17(21)14-24(15-27)8-11-30(12-9-24)23(31)20-4-2-1-3-19(20)22-7-10-28-16-29-22;2*24-18-7-5-17(6-8-18)13-23(14-25)10-12-28(15-23)22(29)20-4-2-1-3-19(20)21-9-11-26-16-27-21/h2*1-4,7-9,12,15,18-19H,5-6,10-11,13-14,16H2;1-7,10,13,16H,8-9,11-12,14H2;2*1-9,11,16H,10,12-13,15H2/t;;;2*23-/m...10/s1
InChIKeyUGIMGHZDOXXDKM-RJWGIEDLSA-N
XLogP24.12
TPSA349.40 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002166.17
LogP ≤ 524.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 4-[(2-bromo-4-chlorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(4-chloro-2-cyclopropylphenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(2-cyclopropyl-4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;(3S)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile;(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-chloro-2-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile
CID 167581350
(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile
CID 155344140
1-(5-cyclopropyl-2-pyrimidin-4-ylbenzenecarbothioyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 155351143
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile
CID 155344042
4-[(1S)-1-(4-fluorophenyl)propyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile
CID 167559608
(4-benzyl-4-hydroxypiperidin-1-yl)-(5-fluoro-2-pyrimidin-4-ylphenyl)methanone
CID 89491801
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile
CID 155343852
(3S)-3-[(4-fluorophenyl)methyl]-1-[1-(4-methyl-2-pyrimidin-4-ylcyclohexa-1,5-dien-1-yl)ethenyl]pyrrolidine-3-carbonitrile
CID 155731295
methyl 2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate
CID 58678117
1-[2-[4-chloro-2-(2-cyanoacetyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 11518121
4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155343860
4-(cyclopropylmethyl)-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155344075

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-chlorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(4-chloro-2-cyclopropylphenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(2-cyclopropyl-4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;(3S)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile;(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile?
The IUPAC name of 4-[(2-bromo-4-chlorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(4-chloro-2-cyclopropylphenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(2-cyclopropyl-4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;(3S)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile;(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile (CID 167672038) is 4-[(2-bromo-4-chlorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(4-chloro-2-cyclopropylphenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(2-cyclopropyl-4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;(3S)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile;(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 4-[(2-bromo-4-chlorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(4-chloro-2-cyclopropylphenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(2-cyclopropyl-4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;(3S)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile;(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for 4-[(2-bromo-4-chlorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(4-chloro-2-cyclopropylphenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(2-cyclopropyl-4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;(3S)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile;(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile is N#CC1(Cc2ccc(Cl)cc2Br)CCN(C(=O)c2ccccc2-c2ccncn2)CC1.N#CC1(Cc2ccc(Cl)cc2C2CC2)CCN(C(=O)c2ccccc2-c2ccncn2)CC1.N#CC1(Cc2ccc(F)cc2C2CC2)CCN(C(=O)c2ccccc2-c2ccncn2)CC1.N#C[C@@]1(Cc2ccc(F)cc2)CCN(C(=O)c2ccccc2-c2ccncn2)C1.N#C[C@]1(Cc2ccc(F)cc2)CCN(C(=O)c2ccccc2-c2ccncn2)C1.
What is the InChIKey of 4-[(2-bromo-4-chlorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(4-chloro-2-cyclopropylphenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(2-cyclopropyl-4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;(3S)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile;(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile?
The InChIKey is UGIMGHZDOXXDKM-RJWGIEDLSA-N. The full InChI is InChI=1S/C27H25ClN4O.C27H25FN4O.C24H20BrClN4O.2C23H19FN4O/c2*28-21-8-7-20(24(15-21)19-5-6-19)16-27(17-29)10-13-32(14-11-27)26(33)23-4-2-1-3-22(23)25-9-12-30-18-31-25;25-21-13-18(26)6-5-17(21)14-24(15-27)8-11-30(12-9-24)23(31)20-4-2-1-3-19(20)22-7-10-28-16-29-22;2*24-18-7-5-17(6-8-18)13-23(14-25)10-12-28(15-23)22(29)20-4-2-1-3-19(20)21-9-11-26-16-27-21/h2*1-4,7-9,12,15,18-19H,5-6,10-11,13-14,16H2;1-7,10,13,16H,8-9,11-12,14H2;2*1-9,11,16H,10,12-13,15H2/t;;;2*23-/m...10/s1.
What are the key properties of 4-[(2-bromo-4-chlorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(4-chloro-2-cyclopropylphenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(2-cyclopropyl-4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;(3S)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile;(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile?
4-[(2-bromo-4-chlorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(4-chloro-2-cyclopropylphenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(2-cyclopropyl-4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;(3S)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile;(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile has a molecular weight of 2166.17 g/mol, XLogP of 24.12, 22 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-chlorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(4-chloro-2-cyclopropylphenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(2-cyclopropyl-4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;(3S)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile;(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 167672038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).