4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzoic acid;hydrochloride

C25H24Cl2FNO3 — CID 24950569

IUPAC4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)cc1F
InChIInChI=1S/C25H23ClFNO3.ClH/c26-20-7-3-16(4-8-20)24(29)14-28-21-9-5-15-1-2-17(11-19(15)12-21)18-6-10-22(25(30)31)23(27)13-18;/h1-4,6-8,10-11,13,21,24,28-29H,5,9,12,14H2,(H,30,31);1H/t21-,24-;/m0./s1
InChIKeyACXQZNDUCIMMDN-TUYUPMGOSA-N
MW476.38 g/mol
LogP5.45
Rot. Bonds6

About 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzoic acid;hydrochloride

4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzoic acid;hydrochloride (PubChem CID 24950569) has the molecular formula C25H24Cl2FNO3 and a molecular weight of 476.38 g/mol. Its IUPAC name is 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzoic acid;hydrochloride
PubChem CID24950569
Molecular FormulaC25H24Cl2FNO3
Molecular Weight476.38 g/mol
Exact Mass475.11
IUPAC Name4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)cc1F
InChIInChI=1S/C25H23ClFNO3.ClH/c26-20-7-3-16(4-8-20)24(29)14-28-21-9-5-15-1-2-17(11-19(15)12-21)18-6-10-22(25(30)31)23(27)13-18;/h1-4,6-8,10-11,13,21,24,28-29H,5,9,12,14H2,(H,30,31);1H/t21-,24-;/m0./s1
InChIKeyACXQZNDUCIMMDN-TUYUPMGOSA-N
XLogP5.45
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.38
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzoic acid;hydrochloride 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-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzoic acid;hydrochloride?
The IUPAC name of 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzoic acid;hydrochloride (CID 24950569) is 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzoic acid;hydrochloride.
What is the SMILES notation for 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzoic acid;hydrochloride?
The canonical SMILES for 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzoic acid;hydrochloride is Cl.O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)cc1F.
What is the InChIKey of 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzoic acid;hydrochloride?
The InChIKey is ACXQZNDUCIMMDN-TUYUPMGOSA-N. The full InChI is InChI=1S/C25H23ClFNO3.ClH/c26-20-7-3-16(4-8-20)24(29)14-28-21-9-5-15-1-2-17(11-19(15)12-21)18-6-10-22(25(30)31)23(27)13-18;/h1-4,6-8,10-11,13,21,24,28-29H,5,9,12,14H2,(H,30,31);1H/t21-,24-;/m0./s1.
What are the key properties of 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzoic acid;hydrochloride?
4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzoic acid;hydrochloride has a molecular weight of 476.38 g/mol, XLogP of 5.45, 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-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzoic acid;hydrochloride is sourced from PubChem (CID 24950569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).