4-[(1S)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1R)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;methyl thiohypofluorite

C76H81F4N15O3S — CID 167691876

IUPAC4-[(1S)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1R)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;methyl thiohypofluorite
SMILESC.C.C.CC(c1ccc(F)cc1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.CSF.C[C@@H](c1ccc(F)cc1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.C[C@H](c1ccc(F)cc1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncn2)CC1
InChIInChI=1S/3C24H22FN5O.CH3FS.3CH4/c3*1-17(18-4-6-19(25)7-5-18)24(15-26)9-13-30(14-10-24)23(31)20-3-2-11-28-22(20)21-8-12-27-16-29-21;1-3-2;;;/h3*2-8,11-12,16-17H,9-10,13-14H2,1H3;1H3;3*1H4/t2*17-;;;;;/m10...../s1
InChIKeyXBLRIZURJLSSTL-QOVWYYTMSA-N
MW1360.64 g/mol
LogP15.82
Rot. Bonds12

About 4-[(1S)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1R)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;methyl thiohypofluorite

4-[(1S)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1R)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;methyl thiohypofluorite (PubChem CID 167691876) has the molecular formula C76H81F4N15O3S and a molecular weight of 1360.64 g/mol. Its IUPAC name is 4-[(1S)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1R)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;methyl thiohypofluorite.

Molecular Properties

Compound Name4-[(1S)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1R)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;methyl thiohypofluorite
PubChem CID167691876
Molecular FormulaC76H81F4N15O3S
Molecular Weight1360.64 g/mol
Exact Mass1359.63
IUPAC Name4-[(1S)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1R)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;methyl thiohypofluorite
SMILESC.C.C.CC(c1ccc(F)cc1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.CSF.C[C@@H](c1ccc(F)cc1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.C[C@H](c1ccc(F)cc1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncn2)CC1
InChIInChI=1S/3C24H22FN5O.CH3FS.3CH4/c3*1-17(18-4-6-19(25)7-5-18)24(15-26)9-13-30(14-10-24)23(31)20-3-2-11-28-22(20)21-8-12-27-16-29-21;1-3-2;;;/h3*2-8,11-12,16-17H,9-10,13-14H2,1H3;1H3;3*1H4/t2*17-;;;;;/m10...../s1
InChIKeyXBLRIZURJLSSTL-QOVWYYTMSA-N
XLogP15.82
TPSA248.31 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001360.64
LogP ≤ 515.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 4-[(1S)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1R)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;methyl thiohypofluorite with MolForge

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Related Compounds

4-[1-(3,5-difluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155343826
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[1-(2,4,6-trifluorophenyl)ethyl]piperidine-4-carbonitrile
CID 155343895
[4-[1-(4-fluorophenyl)ethyl]-4-[(3E)-penta-1,3-dien-2-yl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 155731400
4-[(1S)-1-(4-fluorophenyl)propyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile
CID 167559608
(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile
CID 155344140
4-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155343890
CID 167562577
CID 167562577
4-(cyclopropylmethyl)-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155344075
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile
CID 155344042
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile
CID 155343852
(3R)-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile
CID 155731320
[4-fluoro-4-(oxan-4-ylmethyl)piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385929

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1R)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;methyl thiohypofluorite?
The IUPAC name of 4-[(1S)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1R)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;methyl thiohypofluorite (CID 167691876) is 4-[(1S)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1R)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;methyl thiohypofluorite.
What is the SMILES notation for 4-[(1S)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1R)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;methyl thiohypofluorite?
The canonical SMILES for 4-[(1S)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1R)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;methyl thiohypofluorite is C.C.C.CC(c1ccc(F)cc1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.CSF.C[C@@H](c1ccc(F)cc1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.C[C@H](c1ccc(F)cc1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.
What is the InChIKey of 4-[(1S)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1R)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;methyl thiohypofluorite?
The InChIKey is XBLRIZURJLSSTL-QOVWYYTMSA-N. The full InChI is InChI=1S/3C24H22FN5O.CH3FS.3CH4/c3*1-17(18-4-6-19(25)7-5-18)24(15-26)9-13-30(14-10-24)23(31)20-3-2-11-28-22(20)21-8-12-27-16-29-21;1-3-2;;;/h3*2-8,11-12,16-17H,9-10,13-14H2,1H3;1H3;3*1H4/t2*17-;;;;;/m10...../s1.
What are the key properties of 4-[(1S)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1R)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;methyl thiohypofluorite?
4-[(1S)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1R)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;methyl thiohypofluorite has a molecular weight of 1360.64 g/mol, XLogP of 15.82, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1R)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;methyl thiohypofluorite is sourced from PubChem (CID 167691876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).