4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid

C26H24F3NO3 — CID 24949722

IUPAC4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(C(F)(F)F)cc2)CC3)cc1
InChIInChI=1S/C26H24F3NO3/c27-26(28,29)22-10-7-18(8-11-22)24(31)15-30-23-12-9-17-3-6-20(13-21(17)14-23)16-1-4-19(5-2-16)25(32)33/h1-8,10-11,13,23-24,30-31H,9,12,14-15H2,(H,32,33)/t23-,24-/m0/s1
InChIKeyNMTYYCKPWNJZSQ-ZEQRLZLVSA-N
MW455.48 g/mol
LogP5.25
Rot. Bonds6

About 4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid

4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid (PubChem CID 24949722) has the molecular formula C26H24F3NO3 and a molecular weight of 455.48 g/mol. Its IUPAC name is 4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid
PubChem CID24949722
Molecular FormulaC26H24F3NO3
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC Name4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(C(F)(F)F)cc2)CC3)cc1
InChIInChI=1S/C26H24F3NO3/c27-26(28,29)22-10-7-18(8-11-22)24(31)15-30-23-12-9-17-3-6-20(13-21(17)14-23)16-1-4-19(5-2-16)25(32)33/h1-8,10-11,13,23-24,30-31H,9,12,14-15H2,(H,32,33)/t23-,24-/m0/s1
InChIKeyNMTYYCKPWNJZSQ-ZEQRLZLVSA-N
XLogP5.25
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
The IUPAC name of 4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid (CID 24949722) is 4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid.
What is the SMILES notation for 4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
The canonical SMILES for 4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(C(F)(F)F)cc2)CC3)cc1.
What is the InChIKey of 4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
The InChIKey is NMTYYCKPWNJZSQ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H24F3NO3/c27-26(28,29)22-10-7-18(8-11-22)24(31)15-30-23-12-9-17-3-6-20(13-21(17)14-23)16-1-4-19(5-2-16)25(32)33/h1-8,10-11,13,23-24,30-31H,9,12,14-15H2,(H,32,33)/t23-,24-/m0/s1.
What are the key properties of 4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid has a molecular weight of 455.48 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid is sourced from PubChem (CID 24949722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).