5-(1-chloro-3-hydroxypropan-2-yl)oxy-N-[(1R)-1-[4-[(4-fluorophenyl)-piperidin-4-ylidenemethyl]phenyl]ethyl]pyridine-3-carboxamide

C29H31ClFN3O3 — CID 177196323

IUPAC5-(1-chloro-3-hydroxypropan-2-yl)oxy-N-[(1R)-1-[4-[(4-fluorophenyl)-piperidin-4-ylidenemethyl]phenyl]ethyl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cncc(OC(CO)CCl)c1)c1ccc(C(=C2CCNCC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H31ClFN3O3/c1-19(34-29(36)24-14-26(17-33-16-24)37-27(15-30)18-35)20-2-4-21(5-3-20)28(23-10-12-32-13-11-23)22-6-8-25(31)9-7-22/h2-9,14,16-17,19,27,32,35H,10-13,15,18H2,1H3,(H,34,36)/t19-,27?/m1/s1
InChIKeyHVHOZRKPKXBHBW-FOEZPWHWSA-N
MW524.04 g/mol
LogP4.88
Rot. Bonds9

About 5-(1-chloro-3-hydroxypropan-2-yl)oxy-N-[(1R)-1-[4-[(4-fluorophenyl)-piperidin-4-ylidenemethyl]phenyl]ethyl]pyridine-3-carboxamide

5-(1-chloro-3-hydroxypropan-2-yl)oxy-N-[(1R)-1-[4-[(4-fluorophenyl)-piperidin-4-ylidenemethyl]phenyl]ethyl]pyridine-3-carboxamide (PubChem CID 177196323) has the molecular formula C29H31ClFN3O3 and a molecular weight of 524.04 g/mol. Its IUPAC name is 5-(1-chloro-3-hydroxypropan-2-yl)oxy-N-[(1R)-1-[4-[(4-fluorophenyl)-piperidin-4-ylidenemethyl]phenyl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(1-chloro-3-hydroxypropan-2-yl)oxy-N-[(1R)-1-[4-[(4-fluorophenyl)-piperidin-4-ylidenemethyl]phenyl]ethyl]pyridine-3-carboxamide
PubChem CID177196323
Molecular FormulaC29H31ClFN3O3
Molecular Weight524.04 g/mol
Exact Mass523.20
IUPAC Name5-(1-chloro-3-hydroxypropan-2-yl)oxy-N-[(1R)-1-[4-[(4-fluorophenyl)-piperidin-4-ylidenemethyl]phenyl]ethyl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cncc(OC(CO)CCl)c1)c1ccc(C(=C2CCNCC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H31ClFN3O3/c1-19(34-29(36)24-14-26(17-33-16-24)37-27(15-30)18-35)20-2-4-21(5-3-20)28(23-10-12-32-13-11-23)22-6-8-25(31)9-7-22/h2-9,14,16-17,19,27,32,35H,10-13,15,18H2,1H3,(H,34,36)/t19-,27?/m1/s1
InChIKeyHVHOZRKPKXBHBW-FOEZPWHWSA-N
XLogP4.88
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.04
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-ethoxy-N-[(1R)-1-[4-[(4-fluorophenyl)-piperidin-4-ylidenemethyl]phenyl]ethyl]pyridine-3-carboxamide
CID 177196991
N-[(1R)-1-[4-[(4-fluorophenyl)-(1-methylpiperidin-4-ylidene)methyl]phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxypyridine-3-carboxamide
CID 177196387
N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-spiro[3.3]heptan-2-yloxypyridine-3-carboxamide
CID 177196803
5-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 2449849
N-[(1R)-1-[4-[(4-methylphenyl)-(1-methylpiperidin-4-ylidene)methyl]phenyl]ethyl]-5-(oxan-4-yloxy)pyridine-3-carboxamide
CID 177196998
5-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]pyridine-3-carboxamide
CID 113339663
N-[1-(4-fluorophenyl)ethyl]-4-methoxybenzamide
CID 17406706
4-chloro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 4780866
N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[4-(cyclobutanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide
CID 177196944
3,5-difluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 43906716
tert-butyl 4-[5-[[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate
CID 177196945
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(piperidin-4-ylmethyl)benzamide
CID 12050154

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloro-3-hydroxypropan-2-yl)oxy-N-[(1R)-1-[4-[(4-fluorophenyl)-piperidin-4-ylidenemethyl]phenyl]ethyl]pyridine-3-carboxamide?
The IUPAC name of 5-(1-chloro-3-hydroxypropan-2-yl)oxy-N-[(1R)-1-[4-[(4-fluorophenyl)-piperidin-4-ylidenemethyl]phenyl]ethyl]pyridine-3-carboxamide (CID 177196323) is 5-(1-chloro-3-hydroxypropan-2-yl)oxy-N-[(1R)-1-[4-[(4-fluorophenyl)-piperidin-4-ylidenemethyl]phenyl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(1-chloro-3-hydroxypropan-2-yl)oxy-N-[(1R)-1-[4-[(4-fluorophenyl)-piperidin-4-ylidenemethyl]phenyl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(1-chloro-3-hydroxypropan-2-yl)oxy-N-[(1R)-1-[4-[(4-fluorophenyl)-piperidin-4-ylidenemethyl]phenyl]ethyl]pyridine-3-carboxamide is C[C@@H](NC(=O)c1cncc(OC(CO)CCl)c1)c1ccc(C(=C2CCNCC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 5-(1-chloro-3-hydroxypropan-2-yl)oxy-N-[(1R)-1-[4-[(4-fluorophenyl)-piperidin-4-ylidenemethyl]phenyl]ethyl]pyridine-3-carboxamide?
The InChIKey is HVHOZRKPKXBHBW-FOEZPWHWSA-N. The full InChI is InChI=1S/C29H31ClFN3O3/c1-19(34-29(36)24-14-26(17-33-16-24)37-27(15-30)18-35)20-2-4-21(5-3-20)28(23-10-12-32-13-11-23)22-6-8-25(31)9-7-22/h2-9,14,16-17,19,27,32,35H,10-13,15,18H2,1H3,(H,34,36)/t19-,27?/m1/s1.
What are the key properties of 5-(1-chloro-3-hydroxypropan-2-yl)oxy-N-[(1R)-1-[4-[(4-fluorophenyl)-piperidin-4-ylidenemethyl]phenyl]ethyl]pyridine-3-carboxamide?
5-(1-chloro-3-hydroxypropan-2-yl)oxy-N-[(1R)-1-[4-[(4-fluorophenyl)-piperidin-4-ylidenemethyl]phenyl]ethyl]pyridine-3-carboxamide has a molecular weight of 524.04 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloro-3-hydroxypropan-2-yl)oxy-N-[(1R)-1-[4-[(4-fluorophenyl)-piperidin-4-ylidenemethyl]phenyl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 177196323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).