benzyl N-[4-[3-formyl-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate

C20H20F3NO5 — CID 171889301

IUPACbenzyl N-[4-[3-formyl-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
SMILESO=Cc1cc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3NO5/c21-20(22,23)16-9-14(11-25)8-15(10-16)18(27)17(26)6-7-24-19(28)29-12-13-4-2-1-3-5-13/h1-5,8-11,17-18,26-27H,6-7,12H2,(H,24,28)
InChIKeyLSVAVAAWBOJWNL-UHFFFAOYSA-N
MW411.38 g/mol
LogP3.23
Rot. Bonds8

About benzyl N-[4-[3-formyl-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate

benzyl N-[4-[3-formyl-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate (PubChem CID 171889301) has the molecular formula C20H20F3NO5 and a molecular weight of 411.38 g/mol. Its IUPAC name is benzyl N-[4-[3-formyl-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[3-formyl-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
PubChem CID171889301
Molecular FormulaC20H20F3NO5
Molecular Weight411.38 g/mol
Exact Mass411.13
IUPAC Namebenzyl N-[4-[3-formyl-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
SMILESO=Cc1cc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3NO5/c21-20(22,23)16-9-14(11-25)8-15(10-16)18(27)17(26)6-7-24-19(28)29-12-13-4-2-1-3-5-13/h1-5,8-11,17-18,26-27H,6-7,12H2,(H,24,28)
InChIKeyLSVAVAAWBOJWNL-UHFFFAOYSA-N
XLogP3.23
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(trifluoromethyl)phenyl]propyl]carbamate
CID 171856511
benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888386
4-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-(trifluoromethyl)benzoic acid
CID 171889366
benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888251
benzyl N-[3-(3-formyl-5-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855860
benzyl N-[3,4-dihydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]butyl]carbamate
CID 171888831
benzyl N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888269
benzyl N-[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutyl]carbamate
CID 171889085
benzyl N-[4-[3-fluoro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888345
9H-fluoren-9-ylmethyl N-[3-[3-formyl-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170835049
benzyl N-[4-[4-(hydrazinecarbonyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888820
benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887865

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[3-formyl-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-[3-formyl-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate (CID 171889301) is benzyl N-[4-[3-formyl-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-[3-formyl-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-[3-formyl-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate is O=Cc1cc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of benzyl N-[4-[3-formyl-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The InChIKey is LSVAVAAWBOJWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO5/c21-20(22,23)16-9-14(11-25)8-15(10-16)18(27)17(26)6-7-24-19(28)29-12-13-4-2-1-3-5-13/h1-5,8-11,17-18,26-27H,6-7,12H2,(H,24,28).
What are the key properties of benzyl N-[4-[3-formyl-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-[3-formyl-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate has a molecular weight of 411.38 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[3-formyl-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171889301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).