N-[1-[1-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]azetidin-3-yl]-1-cyclohexyltriazole-4-carboxamide

C22H25ClFN5O2 — CID 166343146

IUPACN-[1-[1-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]azetidin-3-yl]-1-cyclohexyltriazole-4-carboxamide
SMILESO=C(NC1CN(C(=O)C2(c3ccc(F)c(Cl)c3)CC2)C1)c1cn(C2CCCCC2)nn1
InChIInChI=1S/C22H25ClFN5O2/c23-17-10-14(6-7-18(17)24)22(8-9-22)21(31)28-11-15(12-28)25-20(30)19-13-29(27-26-19)16-4-2-1-3-5-16/h6-7,10,13,15-16H,1-5,8-9,11-12H2,(H,25,30)
InChIKeyFZFYAHMIJUUCOW-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.25
Rot. Bonds5

About N-[1-[1-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]azetidin-3-yl]-1-cyclohexyltriazole-4-carboxamide

N-[1-[1-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]azetidin-3-yl]-1-cyclohexyltriazole-4-carboxamide (PubChem CID 166343146) has the molecular formula C22H25ClFN5O2 and a molecular weight of 445.93 g/mol. Its IUPAC name is N-[1-[1-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]azetidin-3-yl]-1-cyclohexyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[1-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]azetidin-3-yl]-1-cyclohexyltriazole-4-carboxamide
PubChem CID166343146
Molecular FormulaC22H25ClFN5O2
Molecular Weight445.93 g/mol
Exact Mass445.17
IUPAC NameN-[1-[1-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]azetidin-3-yl]-1-cyclohexyltriazole-4-carboxamide
SMILESO=C(NC1CN(C(=O)C2(c3ccc(F)c(Cl)c3)CC2)C1)c1cn(C2CCCCC2)nn1
InChIInChI=1S/C22H25ClFN5O2/c23-17-10-14(6-7-18(17)24)22(8-9-22)21(31)28-11-15(12-28)25-20(30)19-13-29(27-26-19)16-4-2-1-3-5-16/h6-7,10,13,15-16H,1-5,8-9,11-12H2,(H,25,30)
InChIKeyFZFYAHMIJUUCOW-UHFFFAOYSA-N
XLogP3.25
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(1-cycloheptyltriazol-4-yl)methanone
CID 42357046
1-(1-cyclohexylpiperidin-4-yl)-N-cyclopropyltriazole-4-carboxamide
CID 26355434
1-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-cyclopentyltriazole-4-carboxamide
CID 26361027
N-cyclopentyl-1-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 45234074
1-[4-[(3-chlorobenzoyl)amino]cyclohexyl]-N-cyclopropyltriazole-4-carboxamide
CID 42376894
1-(4-aminocyclohexyl)-N-[1-(4-chlorophenyl)cyclobutyl]triazole-4-carboxamide
CID 77087669
N-cyclohexyl-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide
CID 53332665
1-[(3R)-1-benzylpiperidin-3-yl]-N-cyclopentyltriazole-4-carboxamide
CID 42541563
1-cyclohexyl-N-[1-[4-(methylcarbamoyl)phenyl]piperidin-4-yl]triazole-4-carboxamide
CID 166428131
1-(3-chloro-4-fluorophenyl)-N',N'-dimethylcyclopropane-1-carbohydrazide
CID 116848348
N-(3,4-difluorophenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119673598
1-cyclohexyl-N-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 25487064

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]azetidin-3-yl]-1-cyclohexyltriazole-4-carboxamide?
The IUPAC name of N-[1-[1-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]azetidin-3-yl]-1-cyclohexyltriazole-4-carboxamide (CID 166343146) is N-[1-[1-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]azetidin-3-yl]-1-cyclohexyltriazole-4-carboxamide.
What is the SMILES notation for N-[1-[1-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]azetidin-3-yl]-1-cyclohexyltriazole-4-carboxamide?
The canonical SMILES for N-[1-[1-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]azetidin-3-yl]-1-cyclohexyltriazole-4-carboxamide is O=C(NC1CN(C(=O)C2(c3ccc(F)c(Cl)c3)CC2)C1)c1cn(C2CCCCC2)nn1.
What is the InChIKey of N-[1-[1-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]azetidin-3-yl]-1-cyclohexyltriazole-4-carboxamide?
The InChIKey is FZFYAHMIJUUCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O2/c23-17-10-14(6-7-18(17)24)22(8-9-22)21(31)28-11-15(12-28)25-20(30)19-13-29(27-26-19)16-4-2-1-3-5-16/h6-7,10,13,15-16H,1-5,8-9,11-12H2,(H,25,30).
What are the key properties of N-[1-[1-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]azetidin-3-yl]-1-cyclohexyltriazole-4-carboxamide?
N-[1-[1-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]azetidin-3-yl]-1-cyclohexyltriazole-4-carboxamide has a molecular weight of 445.93 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]azetidin-3-yl]-1-cyclohexyltriazole-4-carboxamide is sourced from PubChem (CID 166343146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).