1-[3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]ethyl carbamate

C32H24F8N2O3 — CID 140633341

IUPAC1-[3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]ethyl carbamate
SMILESCC(OC(N)=O)c1cccc([C@@](NC(=O)c2cccc(C(F)(F)F)c2)(c2cc(F)cc(C(F)(F)F)c2)[C@H](F)c2ccccc2)c1
InChIInChI=1S/C32H24F8N2O3/c1-18(45-29(41)44)20-9-5-11-22(13-20)30(27(34)19-7-3-2-4-8-19,24-15-25(32(38,39)40)17-26(33)16-24)42-28(43)21-10-6-12-23(14-21)31(35,36)37/h2-18,27H,1H3,(H2,41,44)(H,42,43)/t18?,27-,30-/m1/s1
InChIKeyKRLAKYQJDXPYFK-VAKMUILGSA-N
MW636.54 g/mol
LogP8.40
Rot. Bonds8

About 1-[3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]ethyl carbamate

1-[3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]ethyl carbamate (PubChem CID 140633341) has the molecular formula C32H24F8N2O3 and a molecular weight of 636.54 g/mol. Its IUPAC name is 1-[3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]ethyl carbamate.

Molecular Properties

Compound Name1-[3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]ethyl carbamate
PubChem CID140633341
Molecular FormulaC32H24F8N2O3
Molecular Weight636.54 g/mol
Exact Mass636.17
IUPAC Name1-[3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]ethyl carbamate
SMILESCC(OC(N)=O)c1cccc([C@@](NC(=O)c2cccc(C(F)(F)F)c2)(c2cc(F)cc(C(F)(F)F)c2)[C@H](F)c2ccccc2)c1
InChIInChI=1S/C32H24F8N2O3/c1-18(45-29(41)44)20-9-5-11-22(13-20)30(27(34)19-7-3-2-4-8-19,24-15-25(32(38,39)40)17-26(33)16-24)42-28(43)21-10-6-12-23(14-21)31(35,36)37/h2-18,27H,1H3,(H2,41,44)(H,42,43)/t18?,27-,30-/m1/s1
InChIKeyKRLAKYQJDXPYFK-VAKMUILGSA-N
XLogP8.40
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.54
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2''-(2,4-Difluoro-benzylcarbamoyl)-biphenyl-2-ylmethyl]-carbamic acid benzyl ester
CID 9870026
[4-(trifluoromethyl)phenyl]methyl N-[[2-[2-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
CID 9958715
benzyl N-[[2-[3-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
CID 10299838
1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
CID 22978459
1-phenylethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
CID 22978465
(4-fluorophenyl)methyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
CID 22978511
1-[4-(trifluoromethyl)phenyl]ethyl N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
CID 57789807
[(1S)-1-phenylbutyl] N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
CID 57789843
[(1R)-1-phenylethyl] N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
CID 57789844
(4-fluorophenyl)methyl N-[[2-[2-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
CID 57789869
Methyl 4-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate
CID 58897953
4-fluoro-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide
CID 58897969

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]ethyl carbamate?
The IUPAC name of 1-[3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]ethyl carbamate (CID 140633341) is 1-[3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]ethyl carbamate.
What is the SMILES notation for 1-[3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]ethyl carbamate?
The canonical SMILES for 1-[3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]ethyl carbamate is CC(OC(N)=O)c1cccc([C@@](NC(=O)c2cccc(C(F)(F)F)c2)(c2cc(F)cc(C(F)(F)F)c2)[C@H](F)c2ccccc2)c1.
What is the InChIKey of 1-[3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]ethyl carbamate?
The InChIKey is KRLAKYQJDXPYFK-VAKMUILGSA-N. The full InChI is InChI=1S/C32H24F8N2O3/c1-18(45-29(41)44)20-9-5-11-22(13-20)30(27(34)19-7-3-2-4-8-19,24-15-25(32(38,39)40)17-26(33)16-24)42-28(43)21-10-6-12-23(14-21)31(35,36)37/h2-18,27H,1H3,(H2,41,44)(H,42,43)/t18?,27-,30-/m1/s1.
What are the key properties of 1-[3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]ethyl carbamate?
1-[3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]ethyl carbamate has a molecular weight of 636.54 g/mol, XLogP of 8.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]ethyl carbamate is sourced from PubChem (CID 140633341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).