4-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-(trifluoromethyl)benzoic acid

C20H20F3NO6 — CID 171889366

IUPAC4-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(NCCC(O)C(O)c1ccc(C(=O)O)c(C(F)(F)F)c1)OCc1ccccc1
InChIInChI=1S/C20H20F3NO6/c21-20(22,23)15-10-13(6-7-14(15)18(27)28)17(26)16(25)8-9-24-19(29)30-11-12-4-2-1-3-5-12/h1-7,10,16-17,25-26H,8-9,11H2,(H,24,29)(H,27,28)
InChIKeyHTHZPCBCOOLCFX-UHFFFAOYSA-N
MW427.38 g/mol
LogP3.11
Rot. Bonds8

About 4-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-(trifluoromethyl)benzoic acid

4-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-(trifluoromethyl)benzoic acid (PubChem CID 171889366) has the molecular formula C20H20F3NO6 and a molecular weight of 427.38 g/mol. Its IUPAC name is 4-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-(trifluoromethyl)benzoic acid
PubChem CID171889366
Molecular FormulaC20H20F3NO6
Molecular Weight427.38 g/mol
Exact Mass427.12
IUPAC Name4-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(NCCC(O)C(O)c1ccc(C(=O)O)c(C(F)(F)F)c1)OCc1ccccc1
InChIInChI=1S/C20H20F3NO6/c21-20(22,23)15-10-13(6-7-14(15)18(27)28)17(26)16(25)8-9-24-19(29)30-11-12-4-2-1-3-5-12/h1-7,10,16-17,25-26H,8-9,11H2,(H,24,29)(H,27,28)
InChIKeyHTHZPCBCOOLCFX-UHFFFAOYSA-N
XLogP3.11
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid
CID 171888685
4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-(trifluoromethyl)benzoic acid
CID 171885782
benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887966
benzyl N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888269
benzyl N-[4-[5-chloro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888943
benzyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888327
benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171889497
benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171889172
benzyl N-[2,3-dihydroxy-3-[4-methoxy-3-(trifluoromethyl)phenyl]propyl]carbamate
CID 171856792
benzyl N-[4-[4-(chloromethyl)-3-fluorophenyl]-3,4-dihydroxybutyl]carbamate
CID 171888275
benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888386
benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889475

Frequently Asked Questions

What is the IUPAC name of 4-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-(trifluoromethyl)benzoic acid (CID 171889366) is 4-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-(trifluoromethyl)benzoic acid is O=C(NCCC(O)C(O)c1ccc(C(=O)O)c(C(F)(F)F)c1)OCc1ccccc1.
What is the InChIKey of 4-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is HTHZPCBCOOLCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO6/c21-20(22,23)15-10-13(6-7-14(15)18(27)28)17(26)16(25)8-9-24-19(29)30-11-12-4-2-1-3-5-12/h1-7,10,16-17,25-26H,8-9,11H2,(H,24,29)(H,27,28).
What are the key properties of 4-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-(trifluoromethyl)benzoic acid?
4-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 427.38 g/mol, XLogP of 3.11, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 171889366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).