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

C21H25ClFN5O2 — CID 69115004

IUPAC2-(2-chloro-6-fluorophenyl)-N-[2-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]acetamide
SMILESO=C(Cc1c(F)cccc1Cl)NC1CCCCC1n1cc(C(=O)N2CCCC2)nn1
InChIInChI=1S/C21H25ClFN5O2/c22-15-6-5-7-16(23)14(15)12-20(29)24-17-8-1-2-9-19(17)28-13-18(25-26-28)21(30)27-10-3-4-11-27/h5-7,13,17,19H,1-4,8-12H2,(H,24,29)
InChIKeyYRGAZVSEPVCNJY-UHFFFAOYSA-N
MW433.92 g/mol
LogP3.15
Rot. Bonds5

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

2-(2-chloro-6-fluorophenyl)-N-[2-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]acetamide (PubChem CID 69115004) has the molecular formula C21H25ClFN5O2 and a molecular weight of 433.92 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-N-[2-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-N-[2-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]acetamide
PubChem CID69115004
Molecular FormulaC21H25ClFN5O2
Molecular Weight433.92 g/mol
Exact Mass433.17
IUPAC Name2-(2-chloro-6-fluorophenyl)-N-[2-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]acetamide
SMILESO=C(Cc1c(F)cccc1Cl)NC1CCCCC1n1cc(C(=O)N2CCCC2)nn1
InChIInChI=1S/C21H25ClFN5O2/c22-15-6-5-7-16(23)14(15)12-20(29)24-17-8-1-2-9-19(17)28-13-18(25-26-28)21(30)27-10-3-4-11-27/h5-7,13,17,19H,1-4,8-12H2,(H,24,29)
InChIKeyYRGAZVSEPVCNJY-UHFFFAOYSA-N
XLogP3.15
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-[2-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]acetamide?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-[2-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]acetamide (CID 69115004) is 2-(2-chloro-6-fluorophenyl)-N-[2-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]acetamide.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-N-[2-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]acetamide?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-N-[2-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]acetamide is O=C(Cc1c(F)cccc1Cl)NC1CCCCC1n1cc(C(=O)N2CCCC2)nn1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-N-[2-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]acetamide?
The InChIKey is YRGAZVSEPVCNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN5O2/c22-15-6-5-7-16(23)14(15)12-20(29)24-17-8-1-2-9-19(17)28-13-18(25-26-28)21(30)27-10-3-4-11-27/h5-7,13,17,19H,1-4,8-12H2,(H,24,29).
What are the key properties of 2-(2-chloro-6-fluorophenyl)-N-[2-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]acetamide?
2-(2-chloro-6-fluorophenyl)-N-[2-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]acetamide has a molecular weight of 433.92 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-N-[2-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]acetamide is sourced from PubChem (CID 69115004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).