(3S)-N-(3-chloro-4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

C21H20ClFN4O2 — CID 7356807

IUPAC(3S)-N-(3-chloro-4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
SMILESCc1cccc(-c2noc([C@H]3CCCN(C(=O)Nc4ccc(F)c(Cl)c4)C3)n2)c1
InChIInChI=1S/C21H20ClFN4O2/c1-13-4-2-5-14(10-13)19-25-20(29-26-19)15-6-3-9-27(12-15)21(28)24-16-7-8-18(23)17(22)11-16/h2,4-5,7-8,10-11,15H,3,6,9,12H2,1H3,(H,24,28)/t15-/m0/s1
InChIKeyFYCFZSVQHWHXPC-HNNXBMFYSA-N
MW414.87 g/mol
LogP5.25
Rot. Bonds3

About (3S)-N-(3-chloro-4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

(3S)-N-(3-chloro-4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide (PubChem CID 7356807) has the molecular formula C21H20ClFN4O2 and a molecular weight of 414.87 g/mol. Its IUPAC name is (3S)-N-(3-chloro-4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-chloro-4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
PubChem CID7356807
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC Name(3S)-N-(3-chloro-4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
SMILESCc1cccc(-c2noc([C@H]3CCCN(C(=O)Nc4ccc(F)c(Cl)c4)C3)n2)c1
InChIInChI=1S/C21H20ClFN4O2/c1-13-4-2-5-14(10-13)19-25-20(29-26-19)15-6-3-9-27(12-15)21(28)24-16-7-8-18(23)17(22)11-16/h2,4-5,7-8,10-11,15H,3,6,9,12H2,1H3,(H,24,28)/t15-/m0/s1
InChIKeyFYCFZSVQHWHXPC-HNNXBMFYSA-N
XLogP5.25
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.87
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dichlorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 4011005
(3R)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide
CID 7396645
(3R)-N-(3-ethylphenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7297536
N-(3-chloro-4-fluorophenyl)-4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 3347014
N-(3-methoxyphenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 42760777
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 42760899
(3R)-N-(3,4-difluorophenyl)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7347891
(3R)-N-(4-chlorophenyl)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 1456069
(3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethylphenyl)piperidine-1-carboxamide
CID 7283792
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpiperidine-1-carboxamide
CID 42760859
N-(3,4-difluorophenyl)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 42765379
(2S)-N-(3,4-dichlorophenyl)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 7288640

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chloro-4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide?
The IUPAC name of (3S)-N-(3-chloro-4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide (CID 7356807) is (3S)-N-(3-chloro-4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(3-chloro-4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-(3-chloro-4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide is Cc1cccc(-c2noc([C@H]3CCCN(C(=O)Nc4ccc(F)c(Cl)c4)C3)n2)c1.
What is the InChIKey of (3S)-N-(3-chloro-4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide?
The InChIKey is FYCFZSVQHWHXPC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2/c1-13-4-2-5-14(10-13)19-25-20(29-26-19)15-6-3-9-27(12-15)21(28)24-16-7-8-18(23)17(22)11-16/h2,4-5,7-8,10-11,15H,3,6,9,12H2,1H3,(H,24,28)/t15-/m0/s1.
What are the key properties of (3S)-N-(3-chloro-4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide?
(3S)-N-(3-chloro-4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide has a molecular weight of 414.87 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-chloro-4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide is sourced from PubChem (CID 7356807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).