[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(4-cyclopentyl-1,4-diazepan-1-yl)methanone

C20H25ClFN5O — CID 42509865

IUPAC[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(4-cyclopentyl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1cn(Cc2ccc(F)cc2Cl)nn1)N1CCCN(C2CCCC2)CC1
InChIInChI=1S/C20H25ClFN5O/c21-18-12-16(22)7-6-15(18)13-27-14-19(23-24-27)20(28)26-9-3-8-25(10-11-26)17-4-1-2-5-17/h6-7,12,14,17H,1-5,8-11,13H2
InChIKeyGIACVXPPYATNLV-UHFFFAOYSA-N
MW405.91 g/mol
LogP3.21
Rot. Bonds4

About [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(4-cyclopentyl-1,4-diazepan-1-yl)methanone

[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(4-cyclopentyl-1,4-diazepan-1-yl)methanone (PubChem CID 42509865) has the molecular formula C20H25ClFN5O and a molecular weight of 405.91 g/mol. Its IUPAC name is [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(4-cyclopentyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(4-cyclopentyl-1,4-diazepan-1-yl)methanone
PubChem CID42509865
Molecular FormulaC20H25ClFN5O
Molecular Weight405.91 g/mol
Exact Mass405.17
IUPAC Name[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(4-cyclopentyl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1cn(Cc2ccc(F)cc2Cl)nn1)N1CCCN(C2CCCC2)CC1
InChIInChI=1S/C20H25ClFN5O/c21-18-12-16(22)7-6-15(18)13-27-14-19(23-24-27)20(28)26-9-3-8-25(10-11-26)17-4-1-2-5-17/h6-7,12,14,17H,1-5,8-11,13H2
InChIKeyGIACVXPPYATNLV-UHFFFAOYSA-N
XLogP3.21
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]-1-cyclopentylpiperazin-2-one
CID 25306791
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
CID 25294819
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
CID 25294824
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-methylphenyl)piperidin-1-yl]methanone
CID 25479906
(4-cyclohexyl-1,4-diazepan-1-yl)-[1-(cyclohexylmethyl)triazol-4-yl]methanone
CID 42240876
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanone
CID 56885530
(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one
CID 42118664
1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone
CID 99819047
1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]triazole-4-carboxamide
CID 45191567
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone
CID 25279493
[1-(cyclohexylmethyl)triazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 24791999
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 56817573

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(4-cyclopentyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(4-cyclopentyl-1,4-diazepan-1-yl)methanone (CID 42509865) is [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(4-cyclopentyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(4-cyclopentyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(4-cyclopentyl-1,4-diazepan-1-yl)methanone is O=C(c1cn(Cc2ccc(F)cc2Cl)nn1)N1CCCN(C2CCCC2)CC1.
What is the InChIKey of [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(4-cyclopentyl-1,4-diazepan-1-yl)methanone?
The InChIKey is GIACVXPPYATNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN5O/c21-18-12-16(22)7-6-15(18)13-27-14-19(23-24-27)20(28)26-9-3-8-25(10-11-26)17-4-1-2-5-17/h6-7,12,14,17H,1-5,8-11,13H2.
What are the key properties of [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(4-cyclopentyl-1,4-diazepan-1-yl)methanone?
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(4-cyclopentyl-1,4-diazepan-1-yl)methanone has a molecular weight of 405.91 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(4-cyclopentyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 42509865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).