(1R,6R)-4-methyl-6-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C23H21F3N2O4 — CID 1311027

IUPAC(1R,6R)-4-methyl-6-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=CC[C@@H](C(=O)O)[C@H](C(=O)Nc2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C23H21F3N2O4/c1-13-6-11-16(22(31)32)17(12-13)21(30)28-19-5-3-2-4-18(19)27-20(29)14-7-9-15(10-8-14)23(24,25)26/h2-10,16-17H,11-12H2,1H3,(H,27,29)(H,28,30)(H,31,32)/t16-,17-/m1/s1
InChIKeyIHPUGLFJETVAQS-IAGOWNOFSA-N
MW446.43 g/mol
LogP4.95
Rot. Bonds5

About (1R,6R)-4-methyl-6-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6R)-4-methyl-6-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 1311027) has the molecular formula C23H21F3N2O4 and a molecular weight of 446.43 g/mol. Its IUPAC name is (1R,6R)-4-methyl-6-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-4-methyl-6-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID1311027
Molecular FormulaC23H21F3N2O4
Molecular Weight446.43 g/mol
Exact Mass446.15
IUPAC Name(1R,6R)-4-methyl-6-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=CC[C@@H](C(=O)O)[C@H](C(=O)Nc2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C23H21F3N2O4/c1-13-6-11-16(22(31)32)17(12-13)21(30)28-19-5-3-2-4-18(19)27-20(29)14-7-9-15(10-8-14)23(24,25)26/h2-10,16-17H,11-12H2,1H3,(H,27,29)(H,28,30)(H,31,32)/t16-,17-/m1/s1
InChIKeyIHPUGLFJETVAQS-IAGOWNOFSA-N
XLogP4.95
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 787405
N-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]-4-(trifluoromethyl)benzamide
CID 108933525
(1S,6S)-4-chloro-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 801233
6-[(4-chlorophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
CID 13388368
N-(2,3-dimethylphenyl)-4-(trifluoromethyl)benzamide
CID 2102456
(1R,6R)-6-[[2-(trifluoromethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 897574
(1S,6S)-3,4-dimethyl-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 842157
3-fluoro-N-[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]benzamide
CID 1207911
N-[2-methyl-3-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]benzamide
CID 78895527
N-(2-cyanophenyl)-4-(trifluoromethyl)benzamide
CID 9115538
N-[3-benzamido-6-methyl-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 87595404
6-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
CID 45034139

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-4-methyl-6-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-4-methyl-6-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 1311027) is (1R,6R)-4-methyl-6-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-4-methyl-6-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-4-methyl-6-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC1=CC[C@@H](C(=O)O)[C@H](C(=O)Nc2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (1R,6R)-4-methyl-6-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is IHPUGLFJETVAQS-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H21F3N2O4/c1-13-6-11-16(22(31)32)17(12-13)21(30)28-19-5-3-2-4-18(19)27-20(29)14-7-9-15(10-8-14)23(24,25)26/h2-10,16-17H,11-12H2,1H3,(H,27,29)(H,28,30)(H,31,32)/t16-,17-/m1/s1.
What are the key properties of (1R,6R)-4-methyl-6-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6R)-4-methyl-6-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 446.43 g/mol, XLogP of 4.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-4-methyl-6-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 1311027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).