N-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

C21H25ClFN5O — CID 139001025

IUPACN-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
SMILESO=C(NCC1(c2ccc(F)cc2Cl)CC1)N1CCCC(c2n[nH]c(C3CC3)n2)C1
InChIInChI=1S/C21H25ClFN5O/c22-17-10-15(23)5-6-16(17)21(7-8-21)12-24-20(29)28-9-1-2-14(11-28)19-25-18(26-27-19)13-3-4-13/h5-6,10,13-14H,1-4,7-9,11-12H2,(H,24,29)(H,25,26,27)
InChIKeyWUQOWFONTHKNOU-UHFFFAOYSA-N
MW417.92 g/mol
LogP4.10
Rot. Bonds5

About N-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

N-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide (PubChem CID 139001025) has the molecular formula C21H25ClFN5O and a molecular weight of 417.92 g/mol. Its IUPAC name is N-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
PubChem CID139001025
Molecular FormulaC21H25ClFN5O
Molecular Weight417.92 g/mol
Exact Mass417.17
IUPAC NameN-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
SMILESO=C(NCC1(c2ccc(F)cc2Cl)CC1)N1CCCC(c2n[nH]c(C3CC3)n2)C1
InChIInChI=1S/C21H25ClFN5O/c22-17-10-15(23)5-6-16(17)21(7-8-21)12-24-20(29)28-9-1-2-14(11-28)19-25-18(26-27-19)13-3-4-13/h5-6,10,13-14H,1-4,7-9,11-12H2,(H,24,29)(H,25,26,27)
InChIKeyWUQOWFONTHKNOU-UHFFFAOYSA-N
XLogP4.10
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-(1-methylimidazol-2-yl)pyrrolidine-1-carboxamide
CID 138996449
(3-chloro-5-fluorophenyl)-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 138996513
3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N-ethylpiperidine-1-carboxamide
CID 75476886
(3R)-3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N-ethylpiperidine-1-carboxamide
CID 97350725
(3-chloro-4-fluorophenyl)-[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 124568710
1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123332
(2-chloro-4-fluorophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 53192419
N-(1,3-benzodioxol-5-ylmethyl)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 75437353
N-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 138996556
4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylpiperidine-1-carboxamide
CID 86763007
3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-[3-(furan-2-ylmethoxy)propyl]piperidine-1-carboxamide
CID 75451642
3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-[2-(1,3-thiazol-2-yl)propyl]piperidine-1-carboxamide
CID 127855193

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide (CID 139001025) is N-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide is O=C(NCC1(c2ccc(F)cc2Cl)CC1)N1CCCC(c2n[nH]c(C3CC3)n2)C1.
What is the InChIKey of N-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The InChIKey is WUQOWFONTHKNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN5O/c22-17-10-15(23)5-6-16(17)21(7-8-21)12-24-20(29)28-9-1-2-14(11-28)19-25-18(26-27-19)13-3-4-13/h5-6,10,13-14H,1-4,7-9,11-12H2,(H,24,29)(H,25,26,27).
What are the key properties of N-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
N-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide has a molecular weight of 417.92 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 139001025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).