(3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-3-carboxamide

C22H24ClFN2O3 — CID 51923958

IUPAC(3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1F
InChIInChI=1S/C22H24ClFN2O3/c1-14(16-7-10-20(29-2)19(24)12-16)25-21(27)17-4-3-11-26(13-17)22(28)15-5-8-18(23)9-6-15/h5-10,12,14,17H,3-4,11,13H2,1-2H3,(H,25,27)/t14-,17-/m0/s1
InChIKeyYZQNBAMZCDIIQO-YOEHRIQHSA-N
MW418.90 g/mol
LogP4.22
Rot. Bonds5

About (3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-3-carboxamide

(3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 51923958) has the molecular formula C22H24ClFN2O3 and a molecular weight of 418.90 g/mol. Its IUPAC name is (3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-3-carboxamide
PubChem CID51923958
Molecular FormulaC22H24ClFN2O3
Molecular Weight418.90 g/mol
Exact Mass418.15
IUPAC Name(3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1F
InChIInChI=1S/C22H24ClFN2O3/c1-14(16-7-10-20(29-2)19(24)12-16)25-21(27)17-4-3-11-26(13-17)22(28)15-5-8-18(23)9-6-15/h5-10,12,14,17H,3-4,11,13H2,1-2H3,(H,25,27)/t14-,17-/m0/s1
InChIKeyYZQNBAMZCDIIQO-YOEHRIQHSA-N
XLogP4.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-3-carboxamide with MolForge

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Related Compounds

N-[1-(3,4-difluorophenyl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18103430
N-[1-(4-bromophenyl)ethyl]-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 112761911
N-[1-(3-chlorophenyl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18103394
(3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide
CID 41079088
2-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 119170132
1-(4-chlorobenzoyl)-N-(1-hydroxypropan-2-yl)piperidine-3-carboxamide
CID 78856900
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18143619
(3S)-1-(4-chlorobenzoyl)-N-[(1R)-1-thiophen-2-ylethyl]piperidine-3-carboxamide
CID 31109673
N-[1-(3-bromophenyl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 55577882
4-chloro-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 9051353
(3S)-1-(5-chloro-2-methoxybenzoyl)-N-(1-sulfanylethyl)piperidine-3-carboxamide
CID 145184497
(3S)-1-(4-chlorobenzoyl)-N-(2,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 26735004

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-3-carboxamide (CID 51923958) is (3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-3-carboxamide is COc1ccc([C@H](C)NC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1F.
What is the InChIKey of (3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is YZQNBAMZCDIIQO-YOEHRIQHSA-N. The full InChI is InChI=1S/C22H24ClFN2O3/c1-14(16-7-10-20(29-2)19(24)12-16)25-21(27)17-4-3-11-26(13-17)22(28)15-5-8-18(23)9-6-15/h5-10,12,14,17H,3-4,11,13H2,1-2H3,(H,25,27)/t14-,17-/m0/s1.
What are the key properties of (3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-3-carboxamide?
(3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 418.90 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 51923958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).