(1R,6S)-6-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C18H19F3N2O4 — CID 94599011

IUPAC(1R,6S)-6-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C18H19F3N2O4/c1-10-6-7-11(15(24)22-9-18(19,20)21)8-14(10)23-16(25)12-4-2-3-5-13(12)17(26)27/h2-3,6-8,12-13H,4-5,9H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t12-,13+/m0/s1
InChIKeySOSVCKVLJMZZPA-QWHCGFSZSA-N
MW384.35 g/mol
LogP2.89
Rot. Bonds5

About (1R,6S)-6-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 94599011) has the molecular formula C18H19F3N2O4 and a molecular weight of 384.35 g/mol. Its IUPAC name is (1R,6S)-6-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID94599011
Molecular FormulaC18H19F3N2O4
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Name(1R,6S)-6-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C18H19F3N2O4/c1-10-6-7-11(15(24)22-9-18(19,20)21)8-14(10)23-16(25)12-4-2-3-5-13(12)17(26)27/h2-3,6-8,12-13H,4-5,9H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t12-,13+/m0/s1
InChIKeySOSVCKVLJMZZPA-QWHCGFSZSA-N
XLogP2.89
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.89
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

3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid
CID 747110
(1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 690367
3-[(3-aminocyclopentanecarbonyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 119726113
2-[[5-(ethylcarbamoyl)-2-methylphenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60941507
3-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 47047691
2-methyl-3-[methyl-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]amino]propanoic acid
CID 122076338
3-[[(1R,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoate
CID 6936152
3-methyl-N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 55784735
6-[(3-acetamido-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 56814764
3-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 60591169
3-[(3-amino-3-phenylpropanoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 119949954
2-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974842

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 94599011) is (1R,6S)-6-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O.
What is the InChIKey of (1R,6S)-6-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is SOSVCKVLJMZZPA-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H19F3N2O4/c1-10-6-7-11(15(24)22-9-18(19,20)21)8-14(10)23-16(25)12-4-2-3-5-13(12)17(26)27/h2-3,6-8,12-13H,4-5,9H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t12-,13+/m0/s1.
What are the key properties of (1R,6S)-6-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 384.35 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 94599011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).