9H-fluoren-9-ylmethyl N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate

C26H24F4N2O4 — CID 171887545

IUPAC9H-fluoren-9-ylmethyl N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
SMILESNc1cc(C(F)(F)F)c(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1F
InChIInChI=1S/C26H24F4N2O4/c27-21-11-18(20(12-22(21)31)26(28,29)30)24(34)23(33)9-10-32-25(35)36-13-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-8,11-12,19,23-24,33-34H,9-10,13,31H2,(H,32,35)
InChIKeyHVRMXBJMXXTQHH-UHFFFAOYSA-N
MW504.48 g/mol
LogP4.75
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate (PubChem CID 171887545) has the molecular formula C26H24F4N2O4 and a molecular weight of 504.48 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
PubChem CID171887545
Molecular FormulaC26H24F4N2O4
Molecular Weight504.48 g/mol
Exact Mass504.17
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
SMILESNc1cc(C(F)(F)F)c(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1F
InChIInChI=1S/C26H24F4N2O4/c27-21-11-18(20(12-22(21)31)26(28,29)30)24(34)23(33)9-10-32-25(35)36-13-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-8,11-12,19,23-24,33-34H,9-10,13,31H2,(H,32,35)
InChIKeyHVRMXBJMXXTQHH-UHFFFAOYSA-N
XLogP4.75
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2,4,5-trifluorophenyl)butyl]carbamate
CID 171886450
9H-fluoren-9-ylmethyl N-[4-[2,6-bis(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171887630
9H-fluoren-9-ylmethyl N-[4-(2-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886050
2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-4-fluorobenzoic acid
CID 171887298
9H-fluoren-9-ylmethyl N-[4-(2,3-diamino-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886600
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886334
9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886453
9H-fluoren-9-ylmethyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171887778
9H-fluoren-9-ylmethyl N-[4-(4-amino-2,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886687
2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-3-fluorophenyl]acetic acid
CID 171887173
9H-fluoren-9-ylmethyl N-[4-(2,6-difluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171886389
9H-fluoren-9-ylmethyl N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171887514

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate (CID 171887545) is 9H-fluoren-9-ylmethyl N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate is Nc1cc(C(F)(F)F)c(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1F.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The InChIKey is HVRMXBJMXXTQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N2O4/c27-21-11-18(20(12-22(21)31)26(28,29)30)24(34)23(33)9-10-32-25(35)36-13-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-8,11-12,19,23-24,33-34H,9-10,13,31H2,(H,32,35).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate has a molecular weight of 504.48 g/mol, XLogP of 4.75, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171887545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).