4-[4-cyano-3-[(2S)-3-[cyclopropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]phenyl]benzoic acid

C28H25F3N2O5 — CID 70023987

IUPAC4-[4-cyano-3-[(2S)-3-[cyclopropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
SMILESN#Cc1ccc(-c2ccc(C(=O)O)cc2)cc1OC[C@@H](O)CN(Cc1ccc(OC(F)(F)F)cc1)C1CC1
InChIInChI=1S/C28H25F3N2O5/c29-28(30,31)38-25-11-1-18(2-12-25)15-33(23-9-10-23)16-24(34)17-37-26-13-21(7-8-22(26)14-32)19-3-5-20(6-4-19)27(35)36/h1-8,11-13,23-24,34H,9-10,15-17H2,(H,35,36)/t24-/m0/s1
InChIKeyZSMSLECNPMXDLX-DEOSSOPVSA-N
MW526.51 g/mol
LogP5.23
Rot. Bonds11

About 4-[4-cyano-3-[(2S)-3-[cyclopropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]phenyl]benzoic acid

4-[4-cyano-3-[(2S)-3-[cyclopropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]phenyl]benzoic acid (PubChem CID 70023987) has the molecular formula C28H25F3N2O5 and a molecular weight of 526.51 g/mol. Its IUPAC name is 4-[4-cyano-3-[(2S)-3-[cyclopropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-cyano-3-[(2S)-3-[cyclopropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
PubChem CID70023987
Molecular FormulaC28H25F3N2O5
Molecular Weight526.51 g/mol
Exact Mass526.17
IUPAC Name4-[4-cyano-3-[(2S)-3-[cyclopropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
SMILESN#Cc1ccc(-c2ccc(C(=O)O)cc2)cc1OC[C@@H](O)CN(Cc1ccc(OC(F)(F)F)cc1)C1CC1
InChIInChI=1S/C28H25F3N2O5/c29-28(30,31)38-25-11-1-18(2-12-25)15-33(23-9-10-23)16-24(34)17-37-26-13-21(7-8-22(26)14-32)19-3-5-20(6-4-19)27(35)36/h1-8,11-13,23-24,34H,9-10,15-17H2,(H,35,36)/t24-/m0/s1
InChIKeyZSMSLECNPMXDLX-DEOSSOPVSA-N
XLogP5.23
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-cyano-3-[(2S)-3-[cyclopropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]phenyl]benzoic acid with MolForge

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Related Compounds

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-[3-[[1-(4-ethoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
CID 70141779
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-[(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-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70143777
4-[4-cyano-3-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 18471182
4-[3-[3-[[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid
CID 18471171
4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoic acid;hydrochloride
CID 138805610
(2S)-1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93163790
4-[4-cyano-3-[(2R)-3-[[1-(4-ethyl-2,5-difluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
CID 70141293
N-prop-2-ynyl-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopropanamine
CID 87521307
ethane;4-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile
CID 142617819

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-3-[(2S)-3-[cyclopropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]phenyl]benzoic acid?
The IUPAC name of 4-[4-cyano-3-[(2S)-3-[cyclopropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]phenyl]benzoic acid (CID 70023987) is 4-[4-cyano-3-[(2S)-3-[cyclopropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-cyano-3-[(2S)-3-[cyclopropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]phenyl]benzoic acid?
The canonical SMILES for 4-[4-cyano-3-[(2S)-3-[cyclopropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]phenyl]benzoic acid is N#Cc1ccc(-c2ccc(C(=O)O)cc2)cc1OC[C@@H](O)CN(Cc1ccc(OC(F)(F)F)cc1)C1CC1.
What is the InChIKey of 4-[4-cyano-3-[(2S)-3-[cyclopropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]phenyl]benzoic acid?
The InChIKey is ZSMSLECNPMXDLX-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H25F3N2O5/c29-28(30,31)38-25-11-1-18(2-12-25)15-33(23-9-10-23)16-24(34)17-37-26-13-21(7-8-22(26)14-32)19-3-5-20(6-4-19)27(35)36/h1-8,11-13,23-24,34H,9-10,15-17H2,(H,35,36)/t24-/m0/s1.
What are the key properties of 4-[4-cyano-3-[(2S)-3-[cyclopropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]phenyl]benzoic acid?
4-[4-cyano-3-[(2S)-3-[cyclopropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]phenyl]benzoic acid has a molecular weight of 526.51 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-3-[(2S)-3-[cyclopropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]phenyl]benzoic acid is sourced from PubChem (CID 70023987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).