4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-fluorobenzoic acid

C25H23ClFNO3 — CID 24949883

IUPAC4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)c(F)c1
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)22-10-6-18(25(30)31)13-23(22)27/h1-4,6-8,10-11,13,21,24,28-29H,5,9,12,14H2,(H,30,31)/t21-,24-/m0/s1
InChIKeyUVDANYQDYZAYQI-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]-3-fluorobenzoic acid

4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-fluorobenzoic acid (PubChem CID 24949883) 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]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-fluorobenzoic acid
PubChem CID24949883
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]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)c(F)c1
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)22-10-6-18(25(30)31)13-23(22)27/h1-4,6-8,10-11,13,21,24,28-29H,5,9,12,14H2,(H,30,31)/t21-,24-/m0/s1
InChIKeyUVDANYQDYZAYQI-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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Related Compounds

Encaleret
CID 46917559
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid
CID 24822819
4-((S)-7-((R)-2-(4-chlorophenyl)-2-hydroxyethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid
CID 24949720
4-((7S)-7-{[(2R)-2-Hydroxy-2-(4-methylphenyl)ethyl]amino}-5,6,7,8-tetrahydro-2-naphthalenyl)benzoic Acid
CID 24950562
4-((7S)-7-{[(2R)-2-(4-Chlorophenyl)-2-hydroxyethyl]amino}-5,6,7,8-tetrahydro-2-naphthalenyl)-2-fluorobenzoic Acid
CID 24950570
4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid
CID 24895265
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methylbenzoic acid
CID 10092953
4''-{2-[(R)-2-(3-Chloro-phenyl)-2-hydroxy-ethylamino]-ethyl}-biphenyl-4-carboxylic acid
CID 24822310
3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid
CID 24822313
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-methylbenzoic acid
CID 24822472
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-fluorobenzoic acid
CID 24822643
3-chloro-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid
CID 24822645

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]-3-fluorobenzoic acid?
The IUPAC name of 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-fluorobenzoic acid (CID 24949883) is 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-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]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)c(F)c1.
What is the InChIKey of 4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-fluorobenzoic acid?
The InChIKey is UVDANYQDYZAYQI-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)22-10-6-18(25(30)31)13-23(22)27/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]-3-fluorobenzoic acid?
4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-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]-3-fluorobenzoic acid is sourced from PubChem (CID 24949883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).