N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]-3,5-dimethylbenzamide

C24H25F6N3O2 — CID 101341361

IUPACN-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H25F6N3O2/c1-13-7-14(2)9-15(8-13)21(34)32-19-5-3-4-6-20(19)33-22(35)31-18-11-16(23(25,26)27)10-17(12-18)24(28,29)30/h7-12,19-20H,3-6H2,1-2H3,(H,32,34)(H2,31,33,35)/t19-,20-/m1/s1
InChIKeyBUWZNTOCEZTGKM-WOJBJXKFSA-N
MW501.47 g/mol
LogP6.20
Rot. Bonds4

About N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]-3,5-dimethylbenzamide

N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]-3,5-dimethylbenzamide (PubChem CID 101341361) has the molecular formula C24H25F6N3O2 and a molecular weight of 501.47 g/mol. Its IUPAC name is N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]-3,5-dimethylbenzamide
PubChem CID101341361
Molecular FormulaC24H25F6N3O2
Molecular Weight501.47 g/mol
Exact Mass501.19
IUPAC NameN-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H25F6N3O2/c1-13-7-14(2)9-15(8-13)21(34)32-19-5-3-4-6-20(19)33-22(35)31-18-11-16(23(25,26)27)10-17(12-18)24(28,29)30/h7-12,19-20H,3-6H2,1-2H3,(H,32,34)(H2,31,33,35)/t19-,20-/m1/s1
InChIKeyBUWZNTOCEZTGKM-WOJBJXKFSA-N
XLogP6.20
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.47
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea
CID 25360659
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea
CID 10146302
N-[(1R,2S)-2-[(4-chlorophenyl)carbamoyl]cyclopentyl]-3-methyl-5-(trifluoromethyl)benzamide
CID 70808429
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea
CID 89376069
3-acetamido-N-[2-(aminomethyl)cyclopentyl]-5-(trifluoromethyl)benzamide
CID 119602942
N-[2-(hydroxymethyl)cyclohexyl]-3,5-dimethylbenzamide
CID 103798546
2-[(3-fluoro-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 79046093
N-acetyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]acetamide
CID 102307608
1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
CID 87414248
1-benzyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyridin-1-ium-3-carboxamide
CID 102074713
3-methyl-N-[(1R,2R)-2-[(3-methylbenzoyl)amino]cyclohexyl]benzamide
CID 1011123
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclobutylurea
CID 116699316

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]-3,5-dimethylbenzamide (CID 101341361) is N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]-3,5-dimethylbenzamide?
The InChIKey is BUWZNTOCEZTGKM-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H25F6N3O2/c1-13-7-14(2)9-15(8-13)21(34)32-19-5-3-4-6-20(19)33-22(35)31-18-11-16(23(25,26)27)10-17(12-18)24(28,29)30/h7-12,19-20H,3-6H2,1-2H3,(H,32,34)(H2,31,33,35)/t19-,20-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]-3,5-dimethylbenzamide?
N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]-3,5-dimethylbenzamide has a molecular weight of 501.47 g/mol, XLogP of 6.20, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 101341361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).