N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4,4-difluorocyclohexane-1-carboxamide

C14H20F2N4O — CID 86790033

IUPACN-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCc1nnc(CNC(=O)C2CCC(F)(F)CC2)n1C1CC1
InChIInChI=1S/C14H20F2N4O/c1-9-18-19-12(20(9)11-2-3-11)8-17-13(21)10-4-6-14(15,16)7-5-10/h10-11H,2-8H2,1H3,(H,17,21)
InChIKeyJDTVOOPRXFVGJT-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.36
Rot. Bonds4

About N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4,4-difluorocyclohexane-1-carboxamide

N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 86790033) has the molecular formula C14H20F2N4O and a molecular weight of 298.34 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID86790033
Molecular FormulaC14H20F2N4O
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC NameN-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCc1nnc(CNC(=O)C2CCC(F)(F)CC2)n1C1CC1
InChIInChI=1S/C14H20F2N4O/c1-9-18-19-12(20(9)11-2-3-11)8-17-13(21)10-4-6-14(15,16)7-5-10/h10-11H,2-8H2,1H3,(H,17,21)
InChIKeyJDTVOOPRXFVGJT-UHFFFAOYSA-N
XLogP2.36
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4,4-difluorocyclohexane-1-carboxamide (CID 86790033) is N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4,4-difluorocyclohexane-1-carboxamide is Cc1nnc(CNC(=O)C2CCC(F)(F)CC2)n1C1CC1.
What is the InChIKey of N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is JDTVOOPRXFVGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O/c1-9-18-19-12(20(9)11-2-3-11)8-17-13(21)10-4-6-14(15,16)7-5-10/h10-11H,2-8H2,1H3,(H,17,21).
What are the key properties of N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 298.34 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 86790033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).