[(3S,4R)-4-(2,4-difluorophenyl)-1-pyrimidin-4-ylpyrrolidin-3-yl]-(4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone

C28H30F2N4O2 — CID 91238356

IUPAC[(3S,4R)-4-(2,4-difluorophenyl)-1-pyrimidin-4-ylpyrrolidin-3-yl]-(4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone
SMILESCC1CN(C(=O)[C@@H]2CN(c3ccncn3)C[C@H]2c2ccc(F)cc2F)CC(C)C1(O)c1ccccc1
InChIInChI=1S/C28H30F2N4O2/c1-18-13-34(14-19(2)28(18,36)20-6-4-3-5-7-20)27(35)24-16-33(26-10-11-31-17-32-26)15-23(24)22-9-8-21(29)12-25(22)30/h3-12,17-19,23-24,36H,13-16H2,1-2H3/t18?,19?,23-,24+,28?/m0/s1
InChIKeyXTMJGCFAFCZMPD-NBIAXZCTSA-N
MW492.57 g/mol
LogP3.98
Rot. Bonds4

About [(3S,4R)-4-(2,4-difluorophenyl)-1-pyrimidin-4-ylpyrrolidin-3-yl]-(4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone

[(3S,4R)-4-(2,4-difluorophenyl)-1-pyrimidin-4-ylpyrrolidin-3-yl]-(4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone (PubChem CID 91238356) has the molecular formula C28H30F2N4O2 and a molecular weight of 492.57 g/mol. Its IUPAC name is [(3S,4R)-4-(2,4-difluorophenyl)-1-pyrimidin-4-ylpyrrolidin-3-yl]-(4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-4-(2,4-difluorophenyl)-1-pyrimidin-4-ylpyrrolidin-3-yl]-(4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone
PubChem CID91238356
Molecular FormulaC28H30F2N4O2
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Name[(3S,4R)-4-(2,4-difluorophenyl)-1-pyrimidin-4-ylpyrrolidin-3-yl]-(4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone
SMILESCC1CN(C(=O)[C@@H]2CN(c3ccncn3)C[C@H]2c2ccc(F)cc2F)CC(C)C1(O)c1ccccc1
InChIInChI=1S/C28H30F2N4O2/c1-18-13-34(14-19(2)28(18,36)20-6-4-3-5-7-20)27(35)24-16-33(26-10-11-31-17-32-26)15-23(24)22-9-8-21(29)12-25(22)30/h3-12,17-19,23-24,36H,13-16H2,1-2H3/t18?,19?,23-,24+,28?/m0/s1
InChIKeyXTMJGCFAFCZMPD-NBIAXZCTSA-N
XLogP3.98
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,4R)-4-(2,4-difluorophenyl)-1-pyrimidin-4-ylpyrrolidin-3-yl]-(4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone 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

[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
CID 59130987
[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
CID 59130996
[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
CID 59131024
[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-(4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone
CID 143088571
[(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride
CID 67211818
[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 171770704
[(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;hydrochloride
CID 67211746
[(3S,5R)-4-(2,6-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;hydrochloride
CID 68536720
[(3S,5R)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;hydrochloride
CID 67212459
6-[(3R)-3-(2,4-difluorophenyl)-4-(4-methylsulfanyl-5-phenyl-1,4-diazocane-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 143937752
[(4R)-1-(5-amino-2-pyridinyl)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-(5-phenyl-1,4-diazocan-1-yl)methanone
CID 70919317
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(5-fluoro-2-pyridinyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 171770695

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(2,4-difluorophenyl)-1-pyrimidin-4-ylpyrrolidin-3-yl]-(4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone?
The IUPAC name of [(3S,4R)-4-(2,4-difluorophenyl)-1-pyrimidin-4-ylpyrrolidin-3-yl]-(4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone (CID 91238356) is [(3S,4R)-4-(2,4-difluorophenyl)-1-pyrimidin-4-ylpyrrolidin-3-yl]-(4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [(3S,4R)-4-(2,4-difluorophenyl)-1-pyrimidin-4-ylpyrrolidin-3-yl]-(4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [(3S,4R)-4-(2,4-difluorophenyl)-1-pyrimidin-4-ylpyrrolidin-3-yl]-(4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone is CC1CN(C(=O)[C@@H]2CN(c3ccncn3)C[C@H]2c2ccc(F)cc2F)CC(C)C1(O)c1ccccc1.
What is the InChIKey of [(3S,4R)-4-(2,4-difluorophenyl)-1-pyrimidin-4-ylpyrrolidin-3-yl]-(4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone?
The InChIKey is XTMJGCFAFCZMPD-NBIAXZCTSA-N. The full InChI is InChI=1S/C28H30F2N4O2/c1-18-13-34(14-19(2)28(18,36)20-6-4-3-5-7-20)27(35)24-16-33(26-10-11-31-17-32-26)15-23(24)22-9-8-21(29)12-25(22)30/h3-12,17-19,23-24,36H,13-16H2,1-2H3/t18?,19?,23-,24+,28?/m0/s1.
What are the key properties of [(3S,4R)-4-(2,4-difluorophenyl)-1-pyrimidin-4-ylpyrrolidin-3-yl]-(4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone?
[(3S,4R)-4-(2,4-difluorophenyl)-1-pyrimidin-4-ylpyrrolidin-3-yl]-(4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone has a molecular weight of 492.57 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(2,4-difluorophenyl)-1-pyrimidin-4-ylpyrrolidin-3-yl]-(4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 91238356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).