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

C25H23ClFNO3 — CID 24950570

IUPAC4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)cc1F
InChIInChI=1S/C25H23ClFNO3/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)/t21-,24-/m0/s1
InChIKeyQCPSPGIFNYOACL-URXFXBBRSA-N
MW439.91 g/mol
LogP5.02
Rot. Bonds6

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

4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzoic acid (PubChem CID 24950570) has the molecular formula C25H23ClFNO3 and a molecular weight of 439.91 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.

Molecular Properties

Compound Name4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzoic acid
PubChem CID24950570
Molecular FormulaC25H23ClFNO3
Molecular Weight439.91 g/mol
Exact Mass439.14
IUPAC Name4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)cc1F
InChIInChI=1S/C25H23ClFNO3/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)/t21-,24-/m0/s1
InChIKeyQCPSPGIFNYOACL-URXFXBBRSA-N
XLogP5.02
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.91
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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?
The IUPAC name of 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzoic acid (CID 24950570) is 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzoic acid.
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?
The canonical SMILES for 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzoic acid is 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?
The InChIKey is QCPSPGIFNYOACL-URXFXBBRSA-N. The full InChI is InChI=1S/C25H23ClFNO3/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)/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?
4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzoic acid has a molecular weight of 439.91 g/mol, XLogP of 5.02, 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 is sourced from PubChem (CID 24950570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).