N-methyl-N-[(1R,3S)-3-[[5-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide

C22H24F6N4O2 — CID 118319569

IUPACN-methyl-N-[(1R,3S)-3-[[5-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncn(CC(F)(F)F)c1NC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H24F6N4O2/c1-13-18(32(12-29-13)11-21(23,24)25)30-19(33)14-5-4-8-17(10-14)31(2)20(34)15-6-3-7-16(9-15)22(26,27)28/h3,6-7,9,12,14,17H,4-5,8,10-11H2,1-2H3,(H,30,33)/t14-,17+/m0/s1
InChIKeyKGZLHWGGUYHDAW-WMLDXEAASA-N
MW490.45 g/mol
LogP5.04
Rot. Bonds5

About N-methyl-N-[(1R,3S)-3-[[5-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide

N-methyl-N-[(1R,3S)-3-[[5-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide (PubChem CID 118319569) has the molecular formula C22H24F6N4O2 and a molecular weight of 490.45 g/mol. Its IUPAC name is N-methyl-N-[(1R,3S)-3-[[5-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-methyl-N-[(1R,3S)-3-[[5-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide
PubChem CID118319569
Molecular FormulaC22H24F6N4O2
Molecular Weight490.45 g/mol
Exact Mass490.18
IUPAC NameN-methyl-N-[(1R,3S)-3-[[5-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncn(CC(F)(F)F)c1NC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H24F6N4O2/c1-13-18(32(12-29-13)11-21(23,24)25)30-19(33)14-5-4-8-17(10-14)31(2)20(34)15-6-3-7-16(9-15)22(26,27)28/h3,6-7,9,12,14,17H,4-5,8,10-11H2,1-2H3,(H,30,33)/t14-,17+/m0/s1
InChIKeyKGZLHWGGUYHDAW-WMLDXEAASA-N
XLogP5.04
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.45
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1R,3S)-3-[[5-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-methyl-N-[(1R,3S)-3-[[5-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide (CID 118319569) is N-methyl-N-[(1R,3S)-3-[[5-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-methyl-N-[(1R,3S)-3-[[5-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-methyl-N-[(1R,3S)-3-[[5-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide is Cc1ncn(CC(F)(F)F)c1NC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-methyl-N-[(1R,3S)-3-[[5-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KGZLHWGGUYHDAW-WMLDXEAASA-N. The full InChI is InChI=1S/C22H24F6N4O2/c1-13-18(32(12-29-13)11-21(23,24)25)30-19(33)14-5-4-8-17(10-14)31(2)20(34)15-6-3-7-16(9-15)22(26,27)28/h3,6-7,9,12,14,17H,4-5,8,10-11H2,1-2H3,(H,30,33)/t14-,17+/m0/s1.
What are the key properties of N-methyl-N-[(1R,3S)-3-[[5-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide?
N-methyl-N-[(1R,3S)-3-[[5-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide has a molecular weight of 490.45 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1R,3S)-3-[[5-methyl-3-(2,2,2-trifluoroethyl)imidazol-4-yl]carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 118319569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).