N-(4,4-difluorocyclohexyl)-N,5-dimethyl-1-quinolin-6-yltriazole-4-carboxamide

C20H21F2N5O — CID 126808264

IUPACN-(4,4-difluorocyclohexyl)-N,5-dimethyl-1-quinolin-6-yltriazole-4-carboxamide
SMILESCc1c(C(=O)N(C)C2CCC(F)(F)CC2)nnn1-c1ccc2ncccc2c1
InChIInChI=1S/C20H21F2N5O/c1-13-18(19(28)26(2)15-7-9-20(21,22)10-8-15)24-25-27(13)16-5-6-17-14(12-16)4-3-11-23-17/h3-6,11-12,15H,7-10H2,1-2H3
InChIKeyVPPKONAACCZGLQ-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.77
Rot. Bonds3

About N-(4,4-difluorocyclohexyl)-N,5-dimethyl-1-quinolin-6-yltriazole-4-carboxamide

N-(4,4-difluorocyclohexyl)-N,5-dimethyl-1-quinolin-6-yltriazole-4-carboxamide (PubChem CID 126808264) has the molecular formula C20H21F2N5O and a molecular weight of 385.42 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-N,5-dimethyl-1-quinolin-6-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-N,5-dimethyl-1-quinolin-6-yltriazole-4-carboxamide
PubChem CID126808264
Molecular FormulaC20H21F2N5O
Molecular Weight385.42 g/mol
Exact Mass385.17
IUPAC NameN-(4,4-difluorocyclohexyl)-N,5-dimethyl-1-quinolin-6-yltriazole-4-carboxamide
SMILESCc1c(C(=O)N(C)C2CCC(F)(F)CC2)nnn1-c1ccc2ncccc2c1
InChIInChI=1S/C20H21F2N5O/c1-13-18(19(28)26(2)15-7-9-20(21,22)10-8-15)24-25-27(13)16-5-6-17-14(12-16)4-3-11-23-17/h3-6,11-12,15H,7-10H2,1-2H3
InChIKeyVPPKONAACCZGLQ-UHFFFAOYSA-N
XLogP3.77
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-N,5-dimethyl-1-quinolin-6-yltriazole-4-carboxamide?
The IUPAC name of N-(4,4-difluorocyclohexyl)-N,5-dimethyl-1-quinolin-6-yltriazole-4-carboxamide (CID 126808264) is N-(4,4-difluorocyclohexyl)-N,5-dimethyl-1-quinolin-6-yltriazole-4-carboxamide.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-N,5-dimethyl-1-quinolin-6-yltriazole-4-carboxamide?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-N,5-dimethyl-1-quinolin-6-yltriazole-4-carboxamide is Cc1c(C(=O)N(C)C2CCC(F)(F)CC2)nnn1-c1ccc2ncccc2c1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-N,5-dimethyl-1-quinolin-6-yltriazole-4-carboxamide?
The InChIKey is VPPKONAACCZGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O/c1-13-18(19(28)26(2)15-7-9-20(21,22)10-8-15)24-25-27(13)16-5-6-17-14(12-16)4-3-11-23-17/h3-6,11-12,15H,7-10H2,1-2H3.
What are the key properties of N-(4,4-difluorocyclohexyl)-N,5-dimethyl-1-quinolin-6-yltriazole-4-carboxamide?
N-(4,4-difluorocyclohexyl)-N,5-dimethyl-1-quinolin-6-yltriazole-4-carboxamide has a molecular weight of 385.42 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-N,5-dimethyl-1-quinolin-6-yltriazole-4-carboxamide is sourced from PubChem (CID 126808264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).