3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-[3-(trifluoromethyl)phenyl]cyclohexylidene]methyl]benzoic acid

C24H26F3NO2 — CID 91191402

IUPAC3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-[3-(trifluoromethyl)phenyl]cyclohexylidene]methyl]benzoic acid
SMILESCN(C)C[C@H]1CCC(=Cc2cccc(C(=O)O)c2)C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H26F3NO2/c1-28(2)15-20-10-9-17(11-16-5-3-7-19(12-16)23(29)30)13-22(20)18-6-4-8-21(14-18)24(25,26)27/h3-8,11-12,14,20,22H,9-10,13,15H2,1-2H3,(H,29,30)/t20-,22-/m1/s1
InChIKeyAIAXBQOUKAKNQT-IFMALSPDSA-N
MW417.47 g/mol
LogP5.93
Rot. Bonds5

About 3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-[3-(trifluoromethyl)phenyl]cyclohexylidene]methyl]benzoic acid

3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-[3-(trifluoromethyl)phenyl]cyclohexylidene]methyl]benzoic acid (PubChem CID 91191402) has the molecular formula C24H26F3NO2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-[3-(trifluoromethyl)phenyl]cyclohexylidene]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-[3-(trifluoromethyl)phenyl]cyclohexylidene]methyl]benzoic acid
PubChem CID91191402
Molecular FormulaC24H26F3NO2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-[3-(trifluoromethyl)phenyl]cyclohexylidene]methyl]benzoic acid
SMILESCN(C)C[C@H]1CCC(=Cc2cccc(C(=O)O)c2)C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H26F3NO2/c1-28(2)15-20-10-9-17(11-16-5-3-7-19(12-16)23(29)30)13-22(20)18-6-4-8-21(14-18)24(25,26)27/h3-8,11-12,14,20,22H,9-10,13,15H2,1-2H3,(H,29,30)/t20-,22-/m1/s1
InChIKeyAIAXBQOUKAKNQT-IFMALSPDSA-N
XLogP5.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-[3-(trifluoromethyl)phenyl]cyclohexylidene]methyl]benzoic acid with MolForge

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Related Compounds

3-[[3-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-amine
CID 79880647
1-[(4-methylcyclohexylidene)methyl]-3-(trifluoromethyl)benzene
CID 70967348
cis-(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexan-1-one
CID 142655738
lithium 2-[methyl-[[(1R,2S)-1-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate
CID 70167971
1-(cyclopropylidenemethyl)-3-(trifluoromethyl)benzene
CID 89386202
1-benzoyl-N-ethyl-N-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680419
1-[(3S,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 92991851
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 70787444
2-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde
CID 105485228
2-ethyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-one
CID 81416408
tert-butyl (3S,4R)-3-amino-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872224
2-[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetic acid
CID 138056859

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-[3-(trifluoromethyl)phenyl]cyclohexylidene]methyl]benzoic acid?
The IUPAC name of 3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-[3-(trifluoromethyl)phenyl]cyclohexylidene]methyl]benzoic acid (CID 91191402) is 3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-[3-(trifluoromethyl)phenyl]cyclohexylidene]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-[3-(trifluoromethyl)phenyl]cyclohexylidene]methyl]benzoic acid?
The canonical SMILES for 3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-[3-(trifluoromethyl)phenyl]cyclohexylidene]methyl]benzoic acid is CN(C)C[C@H]1CCC(=Cc2cccc(C(=O)O)c2)C[C@@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-[3-(trifluoromethyl)phenyl]cyclohexylidene]methyl]benzoic acid?
The InChIKey is AIAXBQOUKAKNQT-IFMALSPDSA-N. The full InChI is InChI=1S/C24H26F3NO2/c1-28(2)15-20-10-9-17(11-16-5-3-7-19(12-16)23(29)30)13-22(20)18-6-4-8-21(14-18)24(25,26)27/h3-8,11-12,14,20,22H,9-10,13,15H2,1-2H3,(H,29,30)/t20-,22-/m1/s1.
What are the key properties of 3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-[3-(trifluoromethyl)phenyl]cyclohexylidene]methyl]benzoic acid?
3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-[3-(trifluoromethyl)phenyl]cyclohexylidene]methyl]benzoic acid has a molecular weight of 417.47 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-[3-(trifluoromethyl)phenyl]cyclohexylidene]methyl]benzoic acid is sourced from PubChem (CID 91191402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).