cis-(1R,2S)-N-[4-(difluoromethyl)cyclohexyl]-N-methyl-2-(4-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide

C16H24F2N4O — CID 166310727

IUPACcis-(1R,2S)-N-[4-(difluoromethyl)cyclohexyl]-N-methyl-2-(4-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide
SMILESCN(C(=O)[C@@H]1CC[C@@H]1c1nncn1C)C1CCC(C(F)F)CC1
InChIInChI=1S/C16H24F2N4O/c1-21-9-19-20-15(21)12-7-8-13(12)16(23)22(2)11-5-3-10(4-6-11)14(17)18/h9-14H,3-8H2,1-2H3/t10?,11?,12-,13+/m0/s1
InChIKeySQYAMCNMQIJCOF-IFWUJCSASA-N
MW326.39 g/mol
LogP2.59
Rot. Bonds4

About cis-(1R,2S)-N-[4-(difluoromethyl)cyclohexyl]-N-methyl-2-(4-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide

cis-(1R,2S)-N-[4-(difluoromethyl)cyclohexyl]-N-methyl-2-(4-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide (PubChem CID 166310727) has the molecular formula C16H24F2N4O and a molecular weight of 326.39 g/mol. Its IUPAC name is cis-(1R,2S)-N-[4-(difluoromethyl)cyclohexyl]-N-methyl-2-(4-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[4-(difluoromethyl)cyclohexyl]-N-methyl-2-(4-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide
PubChem CID166310727
Molecular FormulaC16H24F2N4O
Molecular Weight326.39 g/mol
Exact Mass326.19
IUPAC Namecis-(1R,2S)-N-[4-(difluoromethyl)cyclohexyl]-N-methyl-2-(4-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide
SMILESCN(C(=O)[C@@H]1CC[C@@H]1c1nncn1C)C1CCC(C(F)F)CC1
InChIInChI=1S/C16H24F2N4O/c1-21-9-19-20-15(21)12-7-8-13(12)16(23)22(2)11-5-3-10(4-6-11)14(17)18/h9-14H,3-8H2,1-2H3/t10?,11?,12-,13+/m0/s1
InChIKeySQYAMCNMQIJCOF-IFWUJCSASA-N
XLogP2.59
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[4-(difluoromethyl)cyclohexyl]-N-methyl-2-(4-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[4-(difluoromethyl)cyclohexyl]-N-methyl-2-(4-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide (CID 166310727) is cis-(1R,2S)-N-[4-(difluoromethyl)cyclohexyl]-N-methyl-2-(4-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[4-(difluoromethyl)cyclohexyl]-N-methyl-2-(4-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[4-(difluoromethyl)cyclohexyl]-N-methyl-2-(4-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide is CN(C(=O)[C@@H]1CC[C@@H]1c1nncn1C)C1CCC(C(F)F)CC1.
What is the InChIKey of cis-(1R,2S)-N-[4-(difluoromethyl)cyclohexyl]-N-methyl-2-(4-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide?
The InChIKey is SQYAMCNMQIJCOF-IFWUJCSASA-N. The full InChI is InChI=1S/C16H24F2N4O/c1-21-9-19-20-15(21)12-7-8-13(12)16(23)22(2)11-5-3-10(4-6-11)14(17)18/h9-14H,3-8H2,1-2H3/t10?,11?,12-,13+/m0/s1.
What are the key properties of cis-(1R,2S)-N-[4-(difluoromethyl)cyclohexyl]-N-methyl-2-(4-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide?
cis-(1R,2S)-N-[4-(difluoromethyl)cyclohexyl]-N-methyl-2-(4-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide has a molecular weight of 326.39 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[4-(difluoromethyl)cyclohexyl]-N-methyl-2-(4-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 166310727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).