5-[(3S,4S)-4-(4-cyanophenoxy)-3-fluoropiperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide

C32H31FN6O3 — CID 66710441

IUPAC5-[(3S,4S)-4-(4-cyanophenoxy)-3-fluoropiperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CC[C@H](Oc5ccc(C#N)cc5)[C@@H](F)C4)cn3)CC2)cc1
InChIInChI=1S/C32H31FN6O3/c33-28-21-39(16-13-30(28)42-27-8-5-23(18-35)6-9-27)32(41)25-7-10-29(36-19-25)31(40)37-26-11-14-38(15-12-26)20-24-3-1-22(17-34)2-4-24/h1-10,19,26,28,30H,11-16,20-21H2,(H,37,40)/t28-,30-/m0/s1
InChIKeyISSLZKSSYLRMSG-JDXGNMNLSA-N
MW566.64 g/mol
LogP3.85
Rot. Bonds7

About 5-[(3S,4S)-4-(4-cyanophenoxy)-3-fluoropiperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide

5-[(3S,4S)-4-(4-cyanophenoxy)-3-fluoropiperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide (PubChem CID 66710441) has the molecular formula C32H31FN6O3 and a molecular weight of 566.64 g/mol. Its IUPAC name is 5-[(3S,4S)-4-(4-cyanophenoxy)-3-fluoropiperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(3S,4S)-4-(4-cyanophenoxy)-3-fluoropiperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
PubChem CID66710441
Molecular FormulaC32H31FN6O3
Molecular Weight566.64 g/mol
Exact Mass566.24
IUPAC Name5-[(3S,4S)-4-(4-cyanophenoxy)-3-fluoropiperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CC[C@H](Oc5ccc(C#N)cc5)[C@@H](F)C4)cn3)CC2)cc1
InChIInChI=1S/C32H31FN6O3/c33-28-21-39(16-13-30(28)42-27-8-5-23(18-35)6-9-27)32(41)25-7-10-29(36-19-25)31(40)37-26-11-14-38(15-12-26)20-24-3-1-22(17-34)2-4-24/h1-10,19,26,28,30H,11-16,20-21H2,(H,37,40)/t28-,30-/m0/s1
InChIKeyISSLZKSSYLRMSG-JDXGNMNLSA-N
XLogP3.85
TPSA122.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.64
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-cyano-N-[(3R)-3-[4-[4-(2-methoxyethoxy)-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 44511871
6-cyano-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 44512090
N-[(3R)-3-[4-[4-(2-amino-2-oxoethoxy)-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-cyano-2,4-dimethylpyridine-3-carboxamide
CID 57402802
N-(1-(4-cyanobenzyl)piperidin-4-yl)-5-(4-(4-methoxybenzyl) piperidine-1-carbonyl)picolinamide
CID 66710649
example 31 [WO2018183145]
CID 135349311
5-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4,6-dimethyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide
CID 57402801
6-[4-(4-fluorophenoxy)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 10273574
3-[[2-Oxo-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]amino]pyridine-2-carboxamide
CID 44425932
2-(4-methylphenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
CID 46869623
2-(4-fluorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
CID 46869624
N-(1-(4-cyanobenzyl)piperidin-4-yl)-5-(4-(4-methoxybenzoyl) piperazine-1-carbonyl)picolinamide
CID 56650669
N-(1-(4-cyanobenzyl)piperidin-4-yl)-5-(4-(4-methoxyphenylsulfonyl) piperazine-1-carbonyl)picolinamide
CID 56651002

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4S)-4-(4-cyanophenoxy)-3-fluoropiperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[(3S,4S)-4-(4-cyanophenoxy)-3-fluoropiperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide (CID 66710441) is 5-[(3S,4S)-4-(4-cyanophenoxy)-3-fluoropiperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[(3S,4S)-4-(4-cyanophenoxy)-3-fluoropiperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[(3S,4S)-4-(4-cyanophenoxy)-3-fluoropiperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide is N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CC[C@H](Oc5ccc(C#N)cc5)[C@@H](F)C4)cn3)CC2)cc1.
What is the InChIKey of 5-[(3S,4S)-4-(4-cyanophenoxy)-3-fluoropiperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
The InChIKey is ISSLZKSSYLRMSG-JDXGNMNLSA-N. The full InChI is InChI=1S/C32H31FN6O3/c33-28-21-39(16-13-30(28)42-27-8-5-23(18-35)6-9-27)32(41)25-7-10-29(36-19-25)31(40)37-26-11-14-38(15-12-26)20-24-3-1-22(17-34)2-4-24/h1-10,19,26,28,30H,11-16,20-21H2,(H,37,40)/t28-,30-/m0/s1.
What are the key properties of 5-[(3S,4S)-4-(4-cyanophenoxy)-3-fluoropiperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
5-[(3S,4S)-4-(4-cyanophenoxy)-3-fluoropiperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide has a molecular weight of 566.64 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4S)-4-(4-cyanophenoxy)-3-fluoropiperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 66710441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).