1-(3,4-dichlorobenzoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-3-carboxamide

C22H21Cl2N5O2 — CID 55795782

IUPAC1-(3,4-dichlorobenzoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(-n2cncn2)cc1)C1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C22H21Cl2N5O2/c23-19-8-5-16(10-20(19)24)22(31)28-9-1-2-17(12-28)21(30)26-11-15-3-6-18(7-4-15)29-14-25-13-27-29/h3-8,10,13-14,17H,1-2,9,11-12H2,(H,26,30)
InChIKeyYTBXDEVLYROZLK-UHFFFAOYSA-N
MW458.35 g/mol
LogP3.74
Rot. Bonds5

About 1-(3,4-dichlorobenzoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-3-carboxamide

1-(3,4-dichlorobenzoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 55795782) has the molecular formula C22H21Cl2N5O2 and a molecular weight of 458.35 g/mol. Its IUPAC name is 1-(3,4-dichlorobenzoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(3,4-dichlorobenzoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID55795782
Molecular FormulaC22H21Cl2N5O2
Molecular Weight458.35 g/mol
Exact Mass457.11
IUPAC Name1-(3,4-dichlorobenzoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(-n2cncn2)cc1)C1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C22H21Cl2N5O2/c23-19-8-5-16(10-20(19)24)22(31)28-9-1-2-17(12-28)21(30)26-11-15-3-6-18(7-4-15)29-14-25-13-27-29/h3-8,10,13-14,17H,1-2,9,11-12H2,(H,26,30)
InChIKeyYTBXDEVLYROZLK-UHFFFAOYSA-N
XLogP3.74
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(4-chlorobenzoyl)-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 8713114
N-[(3,4-dichlorophenyl)methyl]-1-(1H-indole-5-carbonyl)piperidine-3-carboxamide
CID 42650272
1-(3,4-dichlorobenzoyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 55633629
1-(3,4-dichlorobenzoyl)-N-(3-hydroxypropyl)piperidine-3-carboxamide
CID 78863646
N-[2-(azepan-1-yl)ethyl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide
CID 55632873
N-(2-aminoethyl)-1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxamide
CID 119482001
1-(3,4-dichlorobenzoyl)-N-(2-hydroxypropyl)piperidine-3-carboxamide
CID 78862407
3-hydroxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-1-carboxamide
CID 110901464
1-(3,4-dichlorobenzoyl)-N-[2-(ethylamino)-2-oxoethyl]piperidine-3-carboxamide
CID 55633427
N-[2-(3-chlorophenyl)ethyl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide
CID 55631090
1-(4-fluorobenzoyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 55657080
3,3-difluoro-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopentane-1-carboxamide
CID 136539200

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorobenzoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-(3,4-dichlorobenzoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-3-carboxamide (CID 55795782) is 1-(3,4-dichlorobenzoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(3,4-dichlorobenzoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(3,4-dichlorobenzoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-3-carboxamide is O=C(NCc1ccc(-n2cncn2)cc1)C1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 1-(3,4-dichlorobenzoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is YTBXDEVLYROZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O2/c23-19-8-5-16(10-20(19)24)22(31)28-9-1-2-17(12-28)21(30)26-11-15-3-6-18(7-4-15)29-14-25-13-27-29/h3-8,10,13-14,17H,1-2,9,11-12H2,(H,26,30).
What are the key properties of 1-(3,4-dichlorobenzoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-3-carboxamide?
1-(3,4-dichlorobenzoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 458.35 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorobenzoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 55795782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).