9H-fluoren-9-ylmethyl N-[3-(4-cyano-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate

C25H20F2N2O4 — CID 170834593

IUPAC9H-fluoren-9-ylmethyl N-[3-(4-cyano-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
SMILESN#Cc1cc(F)c(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1F
InChIInChI=1S/C25H20F2N2O4/c26-21-10-19(22(27)9-14(21)11-28)24(31)23(30)12-29-25(32)33-13-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-10,20,23-24,30-31H,12-13H2,(H,29,32)
InChIKeyZAARGMPQKMRJMA-UHFFFAOYSA-N
MW450.44 g/mol
LogP3.77
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[3-(4-cyano-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate

9H-fluoren-9-ylmethyl N-[3-(4-cyano-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170834593) has the molecular formula C25H20F2N2O4 and a molecular weight of 450.44 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(4-cyano-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-(4-cyano-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170834593
Molecular FormulaC25H20F2N2O4
Molecular Weight450.44 g/mol
Exact Mass450.14
IUPAC Name9H-fluoren-9-ylmethyl N-[3-(4-cyano-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
SMILESN#Cc1cc(F)c(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1F
InChIInChI=1S/C25H20F2N2O4/c26-21-10-19(22(27)9-14(21)11-28)24(31)23(30)12-29-25(32)33-13-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-10,20,23-24,30-31H,12-13H2,(H,29,32)
InChIKeyZAARGMPQKMRJMA-UHFFFAOYSA-N
XLogP3.77
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-(2-cyano-5-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834210
9H-fluoren-9-ylmethyl N-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834865
9H-fluoren-9-ylmethyl N-[3-(2-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833767
methyl 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4-fluorobenzoate
CID 170834723
9H-fluoren-9-ylmethyl N-[3-(3-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170834232
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2,4,5-trifluorophenyl)butyl]carbamate
CID 171886450
9H-fluoren-9-ylmethyl N-[3-(2,5-dichloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833989
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propyl]carbamate
CID 170834000
9H-fluoren-9-ylmethyl N-[3-(4-amino-3-cyanophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834142
9H-fluoren-9-ylmethyl N-[3-(2-fluoro-3-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833785
9H-fluoren-9-ylmethyl N-[3-(3,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833755
9H-fluoren-9-ylmethyl N-[3-(5-chloro-3-fluoro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170834129

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(4-cyano-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(4-cyano-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate (CID 170834593) is 9H-fluoren-9-ylmethyl N-[3-(4-cyano-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-(4-cyano-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-(4-cyano-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate is N#Cc1cc(F)c(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1F.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(4-cyano-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is ZAARGMPQKMRJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O4/c26-21-10-19(22(27)9-14(21)11-28)24(31)23(30)12-29-25(32)33-13-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-10,20,23-24,30-31H,12-13H2,(H,29,32).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(4-cyano-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-(4-cyano-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 450.44 g/mol, XLogP of 3.77, 6 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-[3-(4-cyano-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170834593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).