N-[(1R,3S)-3-[(3,5-dimethylimidazol-4-yl)carbamoyl]cyclohexyl]-N-methyl-3-(trifluoromethoxy)benzamide

C21H25F3N4O3 — CID 118319567

IUPACN-[(1R,3S)-3-[(3,5-dimethylimidazol-4-yl)carbamoyl]cyclohexyl]-N-methyl-3-(trifluoromethoxy)benzamide
SMILESCc1ncn(C)c1NC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C21H25F3N4O3/c1-13-18(27(2)12-25-13)26-19(29)14-6-4-8-16(10-14)28(3)20(30)15-7-5-9-17(11-15)31-21(22,23)24/h5,7,9,11-12,14,16H,4,6,8,10H2,1-3H3,(H,26,29)/t14-,16+/m0/s1
InChIKeyHOJNFBRLECSRFU-GOEBONIOSA-N
MW438.45 g/mol
LogP3.90
Rot. Bonds5

About N-[(1R,3S)-3-[(3,5-dimethylimidazol-4-yl)carbamoyl]cyclohexyl]-N-methyl-3-(trifluoromethoxy)benzamide

N-[(1R,3S)-3-[(3,5-dimethylimidazol-4-yl)carbamoyl]cyclohexyl]-N-methyl-3-(trifluoromethoxy)benzamide (PubChem CID 118319567) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is N-[(1R,3S)-3-[(3,5-dimethylimidazol-4-yl)carbamoyl]cyclohexyl]-N-methyl-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[(3,5-dimethylimidazol-4-yl)carbamoyl]cyclohexyl]-N-methyl-3-(trifluoromethoxy)benzamide
PubChem CID118319567
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC NameN-[(1R,3S)-3-[(3,5-dimethylimidazol-4-yl)carbamoyl]cyclohexyl]-N-methyl-3-(trifluoromethoxy)benzamide
SMILESCc1ncn(C)c1NC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C21H25F3N4O3/c1-13-18(27(2)12-25-13)26-19(29)14-6-4-8-16(10-14)28(3)20(30)15-7-5-9-17(11-15)31-21(22,23)24/h5,7,9,11-12,14,16H,4,6,8,10H2,1-3H3,(H,26,29)/t14-,16+/m0/s1
InChIKeyHOJNFBRLECSRFU-GOEBONIOSA-N
XLogP3.90
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[(3,5-dimethylimidazol-4-yl)carbamoyl]cyclohexyl]-N-methyl-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(1R,3S)-3-[(3,5-dimethylimidazol-4-yl)carbamoyl]cyclohexyl]-N-methyl-3-(trifluoromethoxy)benzamide (CID 118319567) is N-[(1R,3S)-3-[(3,5-dimethylimidazol-4-yl)carbamoyl]cyclohexyl]-N-methyl-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(1R,3S)-3-[(3,5-dimethylimidazol-4-yl)carbamoyl]cyclohexyl]-N-methyl-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(1R,3S)-3-[(3,5-dimethylimidazol-4-yl)carbamoyl]cyclohexyl]-N-methyl-3-(trifluoromethoxy)benzamide is Cc1ncn(C)c1NC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(OC(F)(F)F)c2)C1.
What is the InChIKey of N-[(1R,3S)-3-[(3,5-dimethylimidazol-4-yl)carbamoyl]cyclohexyl]-N-methyl-3-(trifluoromethoxy)benzamide?
The InChIKey is HOJNFBRLECSRFU-GOEBONIOSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-13-18(27(2)12-25-13)26-19(29)14-6-4-8-16(10-14)28(3)20(30)15-7-5-9-17(11-15)31-21(22,23)24/h5,7,9,11-12,14,16H,4,6,8,10H2,1-3H3,(H,26,29)/t14-,16+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[(3,5-dimethylimidazol-4-yl)carbamoyl]cyclohexyl]-N-methyl-3-(trifluoromethoxy)benzamide?
N-[(1R,3S)-3-[(3,5-dimethylimidazol-4-yl)carbamoyl]cyclohexyl]-N-methyl-3-(trifluoromethoxy)benzamide has a molecular weight of 438.45 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[(3,5-dimethylimidazol-4-yl)carbamoyl]cyclohexyl]-N-methyl-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 118319567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).