N-[2-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-1-cyclopentyltriazole-4-carboxamide

C21H24ClFN6O3 — CID 46833266

IUPACN-[2-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-1-cyclopentyltriazole-4-carboxamide
SMILESO=C(NCC(=O)N1CCN(C(=O)c2cc(F)ccc2Cl)CC1)c1cn(C2CCCC2)nn1
InChIInChI=1S/C21H24ClFN6O3/c22-17-6-5-14(23)11-16(17)21(32)28-9-7-27(8-10-28)19(30)12-24-20(31)18-13-29(26-25-18)15-3-1-2-4-15/h5-6,11,13,15H,1-4,7-10,12H2,(H,24,31)
InChIKeyBLSOUPWGCMVLPK-UHFFFAOYSA-N
MW462.91 g/mol
LogP1.90
Rot. Bonds5

About N-[2-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-1-cyclopentyltriazole-4-carboxamide

N-[2-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-1-cyclopentyltriazole-4-carboxamide (PubChem CID 46833266) has the molecular formula C21H24ClFN6O3 and a molecular weight of 462.91 g/mol. Its IUPAC name is N-[2-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-1-cyclopentyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-1-cyclopentyltriazole-4-carboxamide
PubChem CID46833266
Molecular FormulaC21H24ClFN6O3
Molecular Weight462.91 g/mol
Exact Mass462.16
IUPAC NameN-[2-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-1-cyclopentyltriazole-4-carboxamide
SMILESO=C(NCC(=O)N1CCN(C(=O)c2cc(F)ccc2Cl)CC1)c1cn(C2CCCC2)nn1
InChIInChI=1S/C21H24ClFN6O3/c22-17-6-5-14(23)11-16(17)21(32)28-9-7-27(8-10-28)19(30)12-24-20(31)18-13-29(26-25-18)15-3-1-2-4-15/h5-6,11,13,15H,1-4,7-10,12H2,(H,24,31)
InChIKeyBLSOUPWGCMVLPK-UHFFFAOYSA-N
XLogP1.90
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-1-cyclopentyltriazole-4-carboxamide?
The IUPAC name of N-[2-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-1-cyclopentyltriazole-4-carboxamide (CID 46833266) is N-[2-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-1-cyclopentyltriazole-4-carboxamide.
What is the SMILES notation for N-[2-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-1-cyclopentyltriazole-4-carboxamide?
The canonical SMILES for N-[2-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-1-cyclopentyltriazole-4-carboxamide is O=C(NCC(=O)N1CCN(C(=O)c2cc(F)ccc2Cl)CC1)c1cn(C2CCCC2)nn1.
What is the InChIKey of N-[2-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-1-cyclopentyltriazole-4-carboxamide?
The InChIKey is BLSOUPWGCMVLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN6O3/c22-17-6-5-14(23)11-16(17)21(32)28-9-7-27(8-10-28)19(30)12-24-20(31)18-13-29(26-25-18)15-3-1-2-4-15/h5-6,11,13,15H,1-4,7-10,12H2,(H,24,31).
What are the key properties of N-[2-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-1-cyclopentyltriazole-4-carboxamide?
N-[2-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-1-cyclopentyltriazole-4-carboxamide has a molecular weight of 462.91 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-1-cyclopentyltriazole-4-carboxamide is sourced from PubChem (CID 46833266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).