(4,4-difluorocyclohexyl)-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone

C18H27F2N3O — CID 75499345

IUPAC(4,4-difluorocyclohexyl)-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone
SMILESCc1n[nH]c(C)c1C1CCCCCN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C18H27F2N3O/c1-12-16(13(2)22-21-12)15-6-4-3-5-11-23(15)17(24)14-7-9-18(19,20)10-8-14/h14-15H,3-11H2,1-2H3,(H,21,22)
InChIKeyCYGMJQOTZXPRSN-UHFFFAOYSA-N
MW339.43 g/mol
LogP4.30
Rot. Bonds2

About (4,4-difluorocyclohexyl)-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone

(4,4-difluorocyclohexyl)-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone (PubChem CID 75499345) has the molecular formula C18H27F2N3O and a molecular weight of 339.43 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone
PubChem CID75499345
Molecular FormulaC18H27F2N3O
Molecular Weight339.43 g/mol
Exact Mass339.21
IUPAC Name(4,4-difluorocyclohexyl)-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone
SMILESCc1n[nH]c(C)c1C1CCCCCN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C18H27F2N3O/c1-12-16(13(2)22-21-12)15-6-4-3-5-11-23(15)17(24)14-7-9-18(19,20)10-8-14/h14-15H,3-11H2,1-2H3,(H,21,22)
InChIKeyCYGMJQOTZXPRSN-UHFFFAOYSA-N
XLogP4.30
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4,4-difluorocyclohexyl)-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone?
The IUPAC name of (4,4-difluorocyclohexyl)-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone (CID 75499345) is (4,4-difluorocyclohexyl)-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone.
What is the SMILES notation for (4,4-difluorocyclohexyl)-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone?
The canonical SMILES for (4,4-difluorocyclohexyl)-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone is Cc1n[nH]c(C)c1C1CCCCCN1C(=O)C1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluorocyclohexyl)-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone?
The InChIKey is CYGMJQOTZXPRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O/c1-12-16(13(2)22-21-12)15-6-4-3-5-11-23(15)17(24)14-7-9-18(19,20)10-8-14/h14-15H,3-11H2,1-2H3,(H,21,22).
What are the key properties of (4,4-difluorocyclohexyl)-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone?
(4,4-difluorocyclohexyl)-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone has a molecular weight of 339.43 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone is sourced from PubChem (CID 75499345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).