9H-fluoren-9-ylmethyl N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]carbamate

C26H23F4NO5 — CID 171887514

IUPAC9H-fluoren-9-ylmethyl N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccc(OC(F)(F)F)c(F)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23F4NO5/c27-21-13-15(9-10-23(21)36-26(28,29)30)24(33)22(32)11-12-31-25(34)35-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-10,13,20,22,24,32-33H,11-12,14H2,(H,31,34)
InChIKeyOEYWLTPXUHNUMJ-UHFFFAOYSA-N
MW505.46 g/mol
LogP5.05
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]carbamate (PubChem CID 171887514) has the molecular formula C26H23F4NO5 and a molecular weight of 505.46 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]carbamate
PubChem CID171887514
Molecular FormulaC26H23F4NO5
Molecular Weight505.46 g/mol
Exact Mass505.15
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccc(OC(F)(F)F)c(F)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23F4NO5/c27-21-13-15(9-10-23(21)36-26(28,29)30)24(33)22(32)11-12-31-25(34)35-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-10,13,20,22,24,32-33H,11-12,14H2,(H,31,34)
InChIKeyOEYWLTPXUHNUMJ-UHFFFAOYSA-N
XLogP5.05
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.46
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(4-cyano-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887054
9H-fluoren-9-ylmethyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171887778
9H-fluoren-9-ylmethyl N-(3,4-dihydroxy-4-naphthalen-2-ylbutyl)carbamate
CID 171886819
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2,6-difluorobenzoate
CID 171887497
9H-fluoren-9-ylmethyl N-[4-(2-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886050
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]carbamate
CID 171887583
9H-fluoren-9-ylmethyl N-[4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886457
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-(2,2,2-trifluoroacetyl)phenyl]butyl]carbamate
CID 171887501
N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171883930
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2,4,5-trifluorophenyl)butyl]carbamate
CID 171886450
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid
CID 171887482
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-methylphenyl)butyl]carbamate
CID 171886058

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]carbamate (CID 171887514) is 9H-fluoren-9-ylmethyl N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]carbamate is O=C(NCCC(O)C(O)c1ccc(OC(F)(F)F)c(F)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]carbamate?
The InChIKey is OEYWLTPXUHNUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4NO5/c27-21-13-15(9-10-23(21)36-26(28,29)30)24(33)22(32)11-12-31-25(34)35-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-10,13,20,22,24,32-33H,11-12,14H2,(H,31,34).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]carbamate has a molecular weight of 505.46 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171887514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).