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

C13H18F2N4O — CID 154736497

IUPACN-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3,3-difluorocyclohexane-1-carboxamide
SMILESO=C(NCc1nncn1C1CC1)C1CCCC(F)(F)C1
InChIInChI=1S/C13H18F2N4O/c14-13(15)5-1-2-9(6-13)12(20)16-7-11-18-17-8-19(11)10-3-4-10/h8-10H,1-7H2,(H,16,20)
InChIKeyBQTDJJCWUACUNN-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.05
Rot. Bonds4

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

N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3,3-difluorocyclohexane-1-carboxamide (PubChem CID 154736497) has the molecular formula C13H18F2N4O and a molecular weight of 284.31 g/mol. Its IUPAC name is N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3,3-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3,3-difluorocyclohexane-1-carboxamide
PubChem CID154736497
Molecular FormulaC13H18F2N4O
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC NameN-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3,3-difluorocyclohexane-1-carboxamide
SMILESO=C(NCc1nncn1C1CC1)C1CCCC(F)(F)C1
InChIInChI=1S/C13H18F2N4O/c14-13(15)5-1-2-9(6-13)12(20)16-7-11-18-17-8-19(11)10-3-4-10/h8-10H,1-7H2,(H,16,20)
InChIKeyBQTDJJCWUACUNN-UHFFFAOYSA-N
XLogP2.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3,3-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3,3-difluorocyclohexane-1-carboxamide (CID 154736497) is N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3,3-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3,3-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3,3-difluorocyclohexane-1-carboxamide is O=C(NCc1nncn1C1CC1)C1CCCC(F)(F)C1.
What is the InChIKey of N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3,3-difluorocyclohexane-1-carboxamide?
The InChIKey is BQTDJJCWUACUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N4O/c14-13(15)5-1-2-9(6-13)12(20)16-7-11-18-17-8-19(11)10-3-4-10/h8-10H,1-7H2,(H,16,20).
What are the key properties of N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3,3-difluorocyclohexane-1-carboxamide?
N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3,3-difluorocyclohexane-1-carboxamide has a molecular weight of 284.31 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3,3-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 154736497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).