4-[4-cyano-3-[(2R)-3-[[1-(4-ethyl-2,5-difluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid

C29H30F2N2O4 — CID 70141293

IUPAC4-[4-cyano-3-[(2R)-3-[[1-(4-ethyl-2,5-difluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
SMILESCCc1cc(F)c(CC(C)(C)NC[C@@H](O)COc2cc(-c3ccc(C(=O)O)cc3)ccc2C#N)cc1F
InChIInChI=1S/C29H30F2N2O4/c1-4-18-11-26(31)23(12-25(18)30)14-29(2,3)33-16-24(34)17-37-27-13-21(9-10-22(27)15-32)19-5-7-20(8-6-19)28(35)36/h5-13,24,33-34H,4,14,16-17H2,1-3H3,(H,35,36)/t24-/m1/s1
InChIKeySLOZNFGMRVHJMV-XMMPIXPASA-N
MW508.57 g/mol
LogP5.11
Rot. Bonds11

About 4-[4-cyano-3-[(2R)-3-[[1-(4-ethyl-2,5-difluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid

4-[4-cyano-3-[(2R)-3-[[1-(4-ethyl-2,5-difluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid (PubChem CID 70141293) has the molecular formula C29H30F2N2O4 and a molecular weight of 508.57 g/mol. Its IUPAC name is 4-[4-cyano-3-[(2R)-3-[[1-(4-ethyl-2,5-difluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-cyano-3-[(2R)-3-[[1-(4-ethyl-2,5-difluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
PubChem CID70141293
Molecular FormulaC29H30F2N2O4
Molecular Weight508.57 g/mol
Exact Mass508.22
IUPAC Name4-[4-cyano-3-[(2R)-3-[[1-(4-ethyl-2,5-difluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
SMILESCCc1cc(F)c(CC(C)(C)NC[C@@H](O)COc2cc(-c3ccc(C(=O)O)cc3)ccc2C#N)cc1F
InChIInChI=1S/C29H30F2N2O4/c1-4-18-11-26(31)23(12-25(18)30)14-29(2,3)33-16-24(34)17-37-27-13-21(9-10-22(27)15-32)19-5-7-20(8-6-19)28(35)36/h5-13,24,33-34H,4,14,16-17H2,1-3H3,(H,35,36)/t24-/m1/s1
InChIKeySLOZNFGMRVHJMV-XMMPIXPASA-N
XLogP5.11
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(2-phenylphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70142325
4-[4-cyano-3-[3-[[1-(4-ethoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
CID 70141779
4-[4-cyano-3-[2-hydroxy-3-[[2-methyl-1-(3-phenylphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70141549
4-[4-cyano-3-[(2R)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70141033
4-[4-cyano-3-[(2S)-3-[[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
CID 70141068
4-[4-cyano-3-[(2S)-2-hydroxy-3-[[2-methyl-1-(4-phenoxyphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70142176
4-[4-cyano-3-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 18471182
4-[4-cyano-3-[(2S)-2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70143777
4-[4-cyano-3-[(2R)-3-[[5-(2-cyanophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
CID 70141980
4-[3-[3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid
CID 70149624
4-[3-[3-[[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid
CID 18471171
4-[2-[[(2S)-3-(2-cyano-3-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide
CID 142614301

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-3-[(2R)-3-[[1-(4-ethyl-2,5-difluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid?
The IUPAC name of 4-[4-cyano-3-[(2R)-3-[[1-(4-ethyl-2,5-difluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid (CID 70141293) is 4-[4-cyano-3-[(2R)-3-[[1-(4-ethyl-2,5-difluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-cyano-3-[(2R)-3-[[1-(4-ethyl-2,5-difluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid?
The canonical SMILES for 4-[4-cyano-3-[(2R)-3-[[1-(4-ethyl-2,5-difluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid is CCc1cc(F)c(CC(C)(C)NC[C@@H](O)COc2cc(-c3ccc(C(=O)O)cc3)ccc2C#N)cc1F.
What is the InChIKey of 4-[4-cyano-3-[(2R)-3-[[1-(4-ethyl-2,5-difluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid?
The InChIKey is SLOZNFGMRVHJMV-XMMPIXPASA-N. The full InChI is InChI=1S/C29H30F2N2O4/c1-4-18-11-26(31)23(12-25(18)30)14-29(2,3)33-16-24(34)17-37-27-13-21(9-10-22(27)15-32)19-5-7-20(8-6-19)28(35)36/h5-13,24,33-34H,4,14,16-17H2,1-3H3,(H,35,36)/t24-/m1/s1.
What are the key properties of 4-[4-cyano-3-[(2R)-3-[[1-(4-ethyl-2,5-difluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid?
4-[4-cyano-3-[(2R)-3-[[1-(4-ethyl-2,5-difluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid has a molecular weight of 508.57 g/mol, XLogP of 5.11, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-3-[(2R)-3-[[1-(4-ethyl-2,5-difluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid is sourced from PubChem (CID 70141293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).