9H-fluoren-9-ylmethyl N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]carbamate

C35H29Cl2F3N2O5 — CID 88921491

IUPAC9H-fluoren-9-ylmethyl N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]carbamate
SMILESO=C(NC1(C(=O)NCCc2ccc(-c3cc(Cl)cc(Cl)c3OCC(F)F)cc2F)COC1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H29Cl2F3N2O5/c36-22-14-27(32(29(37)15-22)46-17-31(39)40)21-10-9-20(30(38)13-21)11-12-41-33(43)35(18-45-19-35)42-34(44)47-16-28-25-7-3-1-5-23(25)24-6-2-4-8-26(24)28/h1-10,13-15,28,31H,11-12,16-19H2,(H,41,43)(H,42,44)
InChIKeyJMAUKBKTUDLUPH-UHFFFAOYSA-N
MW685.53 g/mol
LogP7.41
Rot. Bonds11

About 9H-fluoren-9-ylmethyl N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]carbamate

9H-fluoren-9-ylmethyl N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]carbamate (PubChem CID 88921491) has the molecular formula C35H29Cl2F3N2O5 and a molecular weight of 685.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]carbamate
PubChem CID88921491
Molecular FormulaC35H29Cl2F3N2O5
Molecular Weight685.53 g/mol
Exact Mass684.14
IUPAC Name9H-fluoren-9-ylmethyl N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]carbamate
SMILESO=C(NC1(C(=O)NCCc2ccc(-c3cc(Cl)cc(Cl)c3OCC(F)F)cc2F)COC1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H29Cl2F3N2O5/c36-22-14-27(32(29(37)15-22)46-17-31(39)40)21-10-9-20(30(38)13-21)11-12-41-33(43)35(18-45-19-35)42-34(44)47-16-28-25-7-3-1-5-23(25)24-6-2-4-8-26(24)28/h1-10,13-15,28,31H,11-12,16-19H2,(H,41,43)(H,42,44)
InChIKeyJMAUKBKTUDLUPH-UHFFFAOYSA-N
XLogP7.41
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.53
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9H-fluoren-9-ylmethyl N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]carbamate
CID 86667252
2-[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]methyl]-1-(2,2-dimethylpropanoylamino)guanidine
CID 91141826
3-(difluoromethyl)-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 155896175
9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[3-chloro-2,6-difluoro-5-(2-methyltetrazol-5-yl)-4-phenylphenyl]ethyl]carbamoyl]oxetan-3-yl]carbamate
CID 141332464
1-(4-chlorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-4-carboxylic acid
CID 22145281
(1R,5S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid
CID 178200031
3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167718744
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluorocyclopentane-1-carboxylic acid
CID 171397176
9H-fluoren-9-ylmethyl N-[3-(2,5-dichloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833989
9H-fluoren-9-ylmethyl N-(4-chlorophenyl)carbamate
CID 12841540
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylcyclobutane-1-carboxylic acid
CID 103563616
8-(9H-fluoren-9-ylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 1268221

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]carbamate (CID 88921491) is 9H-fluoren-9-ylmethyl N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]carbamate is O=C(NC1(C(=O)NCCc2ccc(-c3cc(Cl)cc(Cl)c3OCC(F)F)cc2F)COC1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]carbamate?
The InChIKey is JMAUKBKTUDLUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29Cl2F3N2O5/c36-22-14-27(32(29(37)15-22)46-17-31(39)40)21-10-9-20(30(38)13-21)11-12-41-33(43)35(18-45-19-35)42-34(44)47-16-28-25-7-3-1-5-23(25)24-6-2-4-8-26(24)28/h1-10,13-15,28,31H,11-12,16-19H2,(H,41,43)(H,42,44).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]carbamate?
9H-fluoren-9-ylmethyl N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]carbamate has a molecular weight of 685.53 g/mol, XLogP of 7.41, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]carbamate is sourced from PubChem (CID 88921491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).