4-(4-cyano-3-fluorophenyl)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-piperidin-1-ylpyridine-3-carbonitrile

C32H27FN4O2 — CID 175978786

IUPAC4-(4-cyano-3-fluorophenyl)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-piperidin-1-ylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cnc(N3CCCCC3)c(C#N)c2-c2ccc(C#N)c(F)c2)cc1OCc1ccccc1
InChIInChI=1S/C32H27FN4O2/c1-38-29-13-12-23(17-30(29)39-21-22-8-4-2-5-9-22)27-20-36-32(37-14-6-3-7-15-37)26(19-35)31(27)24-10-11-25(18-34)28(33)16-24/h2,4-5,8-13,16-17,20H,3,6-7,14-15,21H2,1H3
InChIKeyJFDIZDFRMGWYAA-UHFFFAOYSA-N
MW518.59 g/mol
LogP6.88
Rot. Bonds7

About 4-(4-cyano-3-fluorophenyl)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-piperidin-1-ylpyridine-3-carbonitrile

4-(4-cyano-3-fluorophenyl)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-piperidin-1-ylpyridine-3-carbonitrile (PubChem CID 175978786) has the molecular formula C32H27FN4O2 and a molecular weight of 518.59 g/mol. Its IUPAC name is 4-(4-cyano-3-fluorophenyl)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-piperidin-1-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-cyano-3-fluorophenyl)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-piperidin-1-ylpyridine-3-carbonitrile
PubChem CID175978786
Molecular FormulaC32H27FN4O2
Molecular Weight518.59 g/mol
Exact Mass518.21
IUPAC Name4-(4-cyano-3-fluorophenyl)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-piperidin-1-ylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cnc(N3CCCCC3)c(C#N)c2-c2ccc(C#N)c(F)c2)cc1OCc1ccccc1
InChIInChI=1S/C32H27FN4O2/c1-38-29-13-12-23(17-30(29)39-21-22-8-4-2-5-9-22)27-20-36-32(37-14-6-3-7-15-37)26(19-35)31(27)24-10-11-25(18-34)28(33)16-24/h2,4-5,8-13,16-17,20H,3,6-7,14-15,21H2,1H3
InChIKeyJFDIZDFRMGWYAA-UHFFFAOYSA-N
XLogP6.88
TPSA82.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-amino-3-fluoropiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile
CID 171743667
(E)-3-[5-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrimidin-2-yl]-N-hydroxyprop-2-enamide
CID 177282493
2-[3-[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]propyl]-N-hydroxy-1,3-thiazole-5-carboxamide
CID 177282603
3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-2-fluorophenyl]-N-hydroxypropanamide
CID 177282583
tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-4-(difluoromethoxy)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 165141473
4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile
CID 59689087
methyl 4-[5-cyano-4-(4-cyano-3-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]benzoate
CID 177282741
4-(4-chloro-2-fluorophenyl)-2-phenylmethoxybenzonitrile
CID 175686449
4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584640
4-[6-(4-aminopiperidin-1-yl)-5-cyano-4-(4-cyano-3-fluorophenyl)-3-pyridinyl]-N-hydroxybenzamide;hydrochloride
CID 170357570
4-(2,5-difluorophenyl)-2-phenylmethoxybenzonitrile
CID 175686453
(E)-3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 177282644

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-3-fluorophenyl)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-piperidin-1-ylpyridine-3-carbonitrile?
The IUPAC name of 4-(4-cyano-3-fluorophenyl)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-piperidin-1-ylpyridine-3-carbonitrile (CID 175978786) is 4-(4-cyano-3-fluorophenyl)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-piperidin-1-ylpyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-cyano-3-fluorophenyl)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-piperidin-1-ylpyridine-3-carbonitrile?
The canonical SMILES for 4-(4-cyano-3-fluorophenyl)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-piperidin-1-ylpyridine-3-carbonitrile is COc1ccc(-c2cnc(N3CCCCC3)c(C#N)c2-c2ccc(C#N)c(F)c2)cc1OCc1ccccc1.
What is the InChIKey of 4-(4-cyano-3-fluorophenyl)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-piperidin-1-ylpyridine-3-carbonitrile?
The InChIKey is JFDIZDFRMGWYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN4O2/c1-38-29-13-12-23(17-30(29)39-21-22-8-4-2-5-9-22)27-20-36-32(37-14-6-3-7-15-37)26(19-35)31(27)24-10-11-25(18-34)28(33)16-24/h2,4-5,8-13,16-17,20H,3,6-7,14-15,21H2,1H3.
What are the key properties of 4-(4-cyano-3-fluorophenyl)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-piperidin-1-ylpyridine-3-carbonitrile?
4-(4-cyano-3-fluorophenyl)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-piperidin-1-ylpyridine-3-carbonitrile has a molecular weight of 518.59 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-3-fluorophenyl)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-piperidin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 175978786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).