4-[2-[(1R)-1-[(2R)-3-[[1-(5-chloro-2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid

C30H35ClFNO4 — CID 59016773

IUPAC4-[2-[(1R)-1-[(2R)-3-[[1-(5-chloro-2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
SMILESCc1cc(F)c(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)c(C)c2)cc1Cl
InChIInChI=1S/C30H35ClFNO4/c1-18-12-21(10-11-24(18)29(35)36)26-9-7-6-8-25(26)20(3)37-17-23(34)16-33-30(4,5)15-22-14-27(31)19(2)13-28(22)32/h6-14,20,23,33-34H,15-17H2,1-5H3,(H,35,36)/t20-,23-/m1/s1
InChIKeyWTPANGNAGKKUBB-NFBKMPQASA-N
MW528.06 g/mol
LogP6.51
Rot. Bonds11

About 4-[2-[(1R)-1-[(2R)-3-[[1-(5-chloro-2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid

4-[2-[(1R)-1-[(2R)-3-[[1-(5-chloro-2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (PubChem CID 59016773) has the molecular formula C30H35ClFNO4 and a molecular weight of 528.06 g/mol. Its IUPAC name is 4-[2-[(1R)-1-[(2R)-3-[[1-(5-chloro-2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-[(1R)-1-[(2R)-3-[[1-(5-chloro-2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
PubChem CID59016773
Molecular FormulaC30H35ClFNO4
Molecular Weight528.06 g/mol
Exact Mass527.22
IUPAC Name4-[2-[(1R)-1-[(2R)-3-[[1-(5-chloro-2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
SMILESCc1cc(F)c(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)c(C)c2)cc1Cl
InChIInChI=1S/C30H35ClFNO4/c1-18-12-21(10-11-24(18)29(35)36)26-9-7-6-8-25(26)20(3)37-17-23(34)16-33-30(4,5)15-22-14-27(31)19(2)13-28(22)32/h6-14,20,23,33-34H,15-17H2,1-5H3,(H,35,36)/t20-,23-/m1/s1
InChIKeyWTPANGNAGKKUBB-NFBKMPQASA-N
XLogP6.51
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.06
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(1R)-1-[(2R)-3-[[1-(5-chloro-2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

Encaleret
CID 46917559
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid
CID 24822819
Encaleret sulfate
CID 51049993
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
N-(2-(2-Chloro-4-carbomethoxyphenyl)-1-methylethyl)-2-hydroxy-2-(3-trifluoromethylphenyl)ethanamine
CID 20501357
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
4-[2-chloro-4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid
CID 24822971

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R)-1-[(2R)-3-[[1-(5-chloro-2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The IUPAC name of 4-[2-[(1R)-1-[(2R)-3-[[1-(5-chloro-2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (CID 59016773) is 4-[2-[(1R)-1-[(2R)-3-[[1-(5-chloro-2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-[(1R)-1-[(2R)-3-[[1-(5-chloro-2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-[(1R)-1-[(2R)-3-[[1-(5-chloro-2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is Cc1cc(F)c(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)c(C)c2)cc1Cl.
What is the InChIKey of 4-[2-[(1R)-1-[(2R)-3-[[1-(5-chloro-2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The InChIKey is WTPANGNAGKKUBB-NFBKMPQASA-N. The full InChI is InChI=1S/C30H35ClFNO4/c1-18-12-21(10-11-24(18)29(35)36)26-9-7-6-8-25(26)20(3)37-17-23(34)16-33-30(4,5)15-22-14-27(31)19(2)13-28(22)32/h6-14,20,23,33-34H,15-17H2,1-5H3,(H,35,36)/t20-,23-/m1/s1.
What are the key properties of 4-[2-[(1R)-1-[(2R)-3-[[1-(5-chloro-2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
4-[2-[(1R)-1-[(2R)-3-[[1-(5-chloro-2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid has a molecular weight of 528.06 g/mol, XLogP of 6.51, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R)-1-[(2R)-3-[[1-(5-chloro-2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 59016773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).