1-(2-chloro-6-fluorophenyl)-N-[1-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]cyclopentane-1-carboxamide

C25H31ClFN5O2 — CID 91486146

IUPAC1-(2-chloro-6-fluorophenyl)-N-[1-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]cyclopentane-1-carboxamide
SMILESO=C(c1cn(C2(NC(=O)C3(c4c(F)cccc4Cl)CCCC3)CCCCC2)nn1)N1CCCC1
InChIInChI=1S/C25H31ClFN5O2/c26-18-9-8-10-19(27)21(18)24(11-4-5-12-24)23(34)28-25(13-2-1-3-14-25)32-17-20(29-30-32)22(33)31-15-6-7-16-31/h8-10,17H,1-7,11-16H2,(H,28,34)
InChIKeyBUTWGDCFKDIOGK-UHFFFAOYSA-N
MW488.01 g/mol
LogP4.55
Rot. Bonds5

About 1-(2-chloro-6-fluorophenyl)-N-[1-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]cyclopentane-1-carboxamide

1-(2-chloro-6-fluorophenyl)-N-[1-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]cyclopentane-1-carboxamide (PubChem CID 91486146) has the molecular formula C25H31ClFN5O2 and a molecular weight of 488.01 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-N-[1-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-N-[1-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]cyclopentane-1-carboxamide
PubChem CID91486146
Molecular FormulaC25H31ClFN5O2
Molecular Weight488.01 g/mol
Exact Mass487.22
IUPAC Name1-(2-chloro-6-fluorophenyl)-N-[1-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]cyclopentane-1-carboxamide
SMILESO=C(c1cn(C2(NC(=O)C3(c4c(F)cccc4Cl)CCCC3)CCCCC2)nn1)N1CCCC1
InChIInChI=1S/C25H31ClFN5O2/c26-18-9-8-10-19(27)21(18)24(11-4-5-12-24)23(34)28-25(13-2-1-3-14-25)32-17-20(29-30-32)22(33)31-15-6-7-16-31/h8-10,17H,1-7,11-16H2,(H,28,34)
InChIKeyBUTWGDCFKDIOGK-UHFFFAOYSA-N
XLogP4.55
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US10344025, Example 415
CID 118640378
1-(2-chloro-4-fluorobenzyl)-4-[(3-cyclohexyl-1-pyrrolidinyl)carbonyl]-1H-1,2,3-triazole
CID 45178291
1-(2-chlorobenzyl)-N-[2-(4-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide
CID 45246131
2-(2-chloro-6-fluorophenyl)-N-[4-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]acetamide
CID 16045137
1-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]cyclohexyl]-N-cyclopentyltriazole-4-carboxamide
CID 16045139
2-(2-Chloro-6-fluoro-phenyl)-N-{cis-4-[4-(piperidine-1-carbonyl)-[1,2,3]triazol-1-yl]-cyclohexyl}-acetamide
CID 16045140
1-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]cyclohexyl]-N,N-diethyltriazole-4-carboxamide
CID 16045141
1-(2-chloro-6-fluorophenyl)-N-[4-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]cyclopentane-1-carboxamide
CID 16045370
1-cyclopentyl-1H-[1,2,3]triazole-4-carboxylic acid {2-[4-(2-chloro-5-fluoro-benzoyl)-piperazin-1-yl]-2-oxo-ethyl}-amide
CID 46833266
2-(2-chloro-6-fluorophenyl)-N-[2-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]acetamide
CID 69115004
2-(2-chloro-6-fluorophenyl)-N-[2-[4-(piperidine-1-carbonyl)triazol-1-yl]cyclohexyl]acetamide
CID 69116070
3-[[1-(2-Chlorobenzyl)-1h-1,2,3-triazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 146037877

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-N-[1-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]cyclopentane-1-carboxamide?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-N-[1-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]cyclopentane-1-carboxamide (CID 91486146) is 1-(2-chloro-6-fluorophenyl)-N-[1-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-N-[1-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-N-[1-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]cyclopentane-1-carboxamide is O=C(c1cn(C2(NC(=O)C3(c4c(F)cccc4Cl)CCCC3)CCCCC2)nn1)N1CCCC1.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-N-[1-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]cyclopentane-1-carboxamide?
The InChIKey is BUTWGDCFKDIOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN5O2/c26-18-9-8-10-19(27)21(18)24(11-4-5-12-24)23(34)28-25(13-2-1-3-14-25)32-17-20(29-30-32)22(33)31-15-6-7-16-31/h8-10,17H,1-7,11-16H2,(H,28,34).
What are the key properties of 1-(2-chloro-6-fluorophenyl)-N-[1-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]cyclopentane-1-carboxamide?
1-(2-chloro-6-fluorophenyl)-N-[1-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]cyclopentane-1-carboxamide has a molecular weight of 488.01 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-N-[1-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 91486146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).