N-(4,4-difluorocyclohexyl)-3-(3-fluoropropyl)-5-methyltriazole-4-carboxamide

C13H19F3N4O — CID 175397046

IUPACN-(4,4-difluorocyclohexyl)-3-(3-fluoropropyl)-5-methyltriazole-4-carboxamide
SMILESCc1nnn(CCCF)c1C(=O)NC1CCC(F)(F)CC1
InChIInChI=1S/C13H19F3N4O/c1-9-11(20(19-18-9)8-2-7-14)12(21)17-10-3-5-13(15,16)6-4-10/h10H,2-8H2,1H3,(H,17,21)
InChIKeyVLHHKKHTSPOCHX-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.25
Rot. Bonds5

About N-(4,4-difluorocyclohexyl)-3-(3-fluoropropyl)-5-methyltriazole-4-carboxamide

N-(4,4-difluorocyclohexyl)-3-(3-fluoropropyl)-5-methyltriazole-4-carboxamide (PubChem CID 175397046) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-3-(3-fluoropropyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-3-(3-fluoropropyl)-5-methyltriazole-4-carboxamide
PubChem CID175397046
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC NameN-(4,4-difluorocyclohexyl)-3-(3-fluoropropyl)-5-methyltriazole-4-carboxamide
SMILESCc1nnn(CCCF)c1C(=O)NC1CCC(F)(F)CC1
InChIInChI=1S/C13H19F3N4O/c1-9-11(20(19-18-9)8-2-7-14)12(21)17-10-3-5-13(15,16)6-4-10/h10H,2-8H2,1H3,(H,17,21)
InChIKeyVLHHKKHTSPOCHX-UHFFFAOYSA-N
XLogP2.25
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-3-(3-fluoropropyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(4,4-difluorocyclohexyl)-3-(3-fluoropropyl)-5-methyltriazole-4-carboxamide (CID 175397046) is N-(4,4-difluorocyclohexyl)-3-(3-fluoropropyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-3-(3-fluoropropyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-3-(3-fluoropropyl)-5-methyltriazole-4-carboxamide is Cc1nnn(CCCF)c1C(=O)NC1CCC(F)(F)CC1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-3-(3-fluoropropyl)-5-methyltriazole-4-carboxamide?
The InChIKey is VLHHKKHTSPOCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-9-11(20(19-18-9)8-2-7-14)12(21)17-10-3-5-13(15,16)6-4-10/h10H,2-8H2,1H3,(H,17,21).
What are the key properties of N-(4,4-difluorocyclohexyl)-3-(3-fluoropropyl)-5-methyltriazole-4-carboxamide?
N-(4,4-difluorocyclohexyl)-3-(3-fluoropropyl)-5-methyltriazole-4-carboxamide has a molecular weight of 304.32 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-3-(3-fluoropropyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 175397046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).