(3R)-1-(4-chlorobenzoyl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide

C22H22ClN5O2 — CID 51960621

IUPAC(3R)-1-(4-chlorobenzoyl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1cccc(Cn2cncn2)c1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H22ClN5O2/c23-19-8-6-17(7-9-19)22(30)27-10-2-4-18(13-27)21(29)26-20-5-1-3-16(11-20)12-28-15-24-14-25-28/h1,3,5-9,11,14-15,18H,2,4,10,12-13H2,(H,26,29)/t18-/m1/s1
InChIKeyXITJBGXUBXPKBV-GOSISDBHSA-N
MW423.90 g/mol
LogP3.47
Rot. Bonds5

About (3R)-1-(4-chlorobenzoyl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide

(3R)-1-(4-chlorobenzoyl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide (PubChem CID 51960621) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is (3R)-1-(4-chlorobenzoyl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4-chlorobenzoyl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide
PubChem CID51960621
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name(3R)-1-(4-chlorobenzoyl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1cccc(Cn2cncn2)c1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H22ClN5O2/c23-19-8-6-17(7-9-19)22(30)27-10-2-4-18(13-27)21(29)26-20-5-1-3-16(11-20)12-28-15-24-14-25-28/h1,3,5-9,11,14-15,18H,2,4,10,12-13H2,(H,26,29)/t18-/m1/s1
InChIKeyXITJBGXUBXPKBV-GOSISDBHSA-N
XLogP3.47
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-phenyl-1-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]piperidine-3-carboxamide
CID 24615839
1-(4-chlorobenzoyl)-N-[3-(hydroxymethyl)phenyl]piperidine-3-carboxamide
CID 112766687
1-(4-chlorobenzoyl)-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidine-3-carboxamide
CID 55597795
1-(4-chlorobenzoyl)-N-[4-(piperidin-1-ylmethyl)phenyl]piperidine-3-carboxamide
CID 50804302
(3S)-1-(4-chlorobenzoyl)-N-(3-cyanophenyl)piperidine-3-carboxamide
CID 9110672
1-(4-chlorobenzoyl)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]piperidine-3-carboxamide
CID 55561062
N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-4-carboxamide;dihydrochloride
CID 119852249
(3R)-1-(4-chlorobenzoyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-3-carboxamide
CID 41076935
piperidin-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 53001379
1-(3-acetamidobenzoyl)-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 71681887
1-(4-chlorobenzoyl)-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 4876797
2-[3-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]phenyl]acetic acid
CID 119351787

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-chlorobenzoyl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(4-chlorobenzoyl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide (CID 51960621) is (3R)-1-(4-chlorobenzoyl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4-chlorobenzoyl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4-chlorobenzoyl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide is O=C(Nc1cccc(Cn2cncn2)c1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of (3R)-1-(4-chlorobenzoyl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide?
The InChIKey is XITJBGXUBXPKBV-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c23-19-8-6-17(7-9-19)22(30)27-10-2-4-18(13-27)21(29)26-20-5-1-3-16(11-20)12-28-15-24-14-25-28/h1,3,5-9,11,14-15,18H,2,4,10,12-13H2,(H,26,29)/t18-/m1/s1.
What are the key properties of (3R)-1-(4-chlorobenzoyl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide?
(3R)-1-(4-chlorobenzoyl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 423.90 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-chlorobenzoyl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 51960621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).