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

C31H22F8N2O3 — CID 142785700

IUPAC[3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]methyl carbamate
SMILESNC(=O)OCc1cccc([C@@](NC(=O)c2cccc(C(F)(F)F)c2)(c2cc(F)cc(C(F)(F)F)c2)[C@H](F)c2ccccc2)c1
InChIInChI=1S/C31H22F8N2O3/c32-25-15-23(14-24(16-25)31(37,38)39)29(26(33)19-7-2-1-3-8-19,21-10-4-6-18(12-21)17-44-28(40)43)41-27(42)20-9-5-11-22(13-20)30(34,35)36/h1-16,26H,17H2,(H2,40,43)(H,41,42)/t26-,29-/m1/s1
InChIKeyHITQHVYUGZZIQW-GGXMVOPNSA-N
MW622.51 g/mol
LogP7.84
Rot. Bonds8

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

[3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]methyl carbamate (PubChem CID 142785700) has the molecular formula C31H22F8N2O3 and a molecular weight of 622.51 g/mol. Its IUPAC name is [3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]methyl carbamate.

Molecular Properties

Compound Name[3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]methyl carbamate
PubChem CID142785700
Molecular FormulaC31H22F8N2O3
Molecular Weight622.51 g/mol
Exact Mass622.15
IUPAC Name[3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]methyl carbamate
SMILESNC(=O)OCc1cccc([C@@](NC(=O)c2cccc(C(F)(F)F)c2)(c2cc(F)cc(C(F)(F)F)c2)[C@H](F)c2ccccc2)c1
InChIInChI=1S/C31H22F8N2O3/c32-25-15-23(14-24(16-25)31(37,38)39)29(26(33)19-7-2-1-3-8-19,21-10-4-6-18(12-21)17-44-28(40)43)41-27(42)20-9-5-11-22(13-20)30(34,35)36/h1-16,26H,17H2,(H2,40,43)(H,41,42)/t26-,29-/m1/s1
InChIKeyHITQHVYUGZZIQW-GGXMVOPNSA-N
XLogP7.84
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.51
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-fluoro-2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 140515174
N-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide
CID 59459541
N-[(1R)-1-[3-[(1R)-1-cyanoethoxy]-4-fluorophenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide
CID 140633363
[2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]-propan-2-ylcarbamic acid
CID 87152367
[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787
N-[(1R)-1-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-1-(3-fluoro-5-methylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzamide
CID 71128017
N-[(1R,2R)-2-fluoro-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]benzamide
CID 140633358
N-[(2R)-2-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-phenylbutyl]-3-(trifluoromethyl)benzamide
CID 143471568
[3-(trifluoromethyl)phenyl]methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
CID 42970121
[3-(trifluoromethyl)phenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 35661532
N-benzhydryl-3-(trifluoromethyl)benzamide
CID 3549490
N-[2-nitro-2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]furan-2-carboxamide
CID 140515165

Frequently Asked Questions

What is the IUPAC name of [3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]methyl carbamate?
The IUPAC name of [3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]methyl carbamate (CID 142785700) is [3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]methyl carbamate.
What is the SMILES notation for [3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]methyl carbamate?
The canonical SMILES for [3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]methyl carbamate is NC(=O)OCc1cccc([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 [3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]methyl carbamate?
The InChIKey is HITQHVYUGZZIQW-GGXMVOPNSA-N. The full InChI is InChI=1S/C31H22F8N2O3/c32-25-15-23(14-24(16-25)31(37,38)39)29(26(33)19-7-2-1-3-8-19,21-10-4-6-18(12-21)17-44-28(40)43)41-27(42)20-9-5-11-22(13-20)30(34,35)36/h1-16,26H,17H2,(H2,40,43)(H,41,42)/t26-,29-/m1/s1.
What are the key properties of [3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]methyl carbamate?
[3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]methyl carbamate has a molecular weight of 622.51 g/mol, XLogP of 7.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]methyl carbamate is sourced from PubChem (CID 142785700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).