[2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]-propan-2-ylcarbamic acid

C33H26F8N2O3 — CID 87152367

IUPAC[2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]-propan-2-ylcarbamic acid
SMILESCC(C)N(C(=O)O)c1cc([C@@](Cc2ccccc2)(NC(=O)c2cccc(C(F)(F)F)c2)c2cc(F)cc(C(F)(F)F)c2)ccc1F
InChIInChI=1S/C33H26F8N2O3/c1-19(2)43(30(45)46)28-17-22(11-12-27(28)35)31(18-20-7-4-3-5-8-20,24-14-25(33(39,40)41)16-26(34)15-24)42-29(44)21-9-6-10-23(13-21)32(36,37)38/h3-17,19H,18H2,1-2H3,(H,42,44)(H,45,46)/t31-/m1/s1
InChIKeyREFMSFJJVYWUPT-WJOKGBTCSA-N
MW650.57 g/mol
LogP8.81
Rot. Bonds8

About [2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]-propan-2-ylcarbamic acid

[2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]-propan-2-ylcarbamic acid (PubChem CID 87152367) has the molecular formula C33H26F8N2O3 and a molecular weight of 650.57 g/mol. Its IUPAC name is [2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name[2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]-propan-2-ylcarbamic acid
PubChem CID87152367
Molecular FormulaC33H26F8N2O3
Molecular Weight650.57 g/mol
Exact Mass650.18
IUPAC Name[2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]-propan-2-ylcarbamic acid
SMILESCC(C)N(C(=O)O)c1cc([C@@](Cc2ccccc2)(NC(=O)c2cccc(C(F)(F)F)c2)c2cc(F)cc(C(F)(F)F)c2)ccc1F
InChIInChI=1S/C33H26F8N2O3/c1-19(2)43(30(45)46)28-17-22(11-12-27(28)35)31(18-20-7-4-3-5-8-20,24-14-25(33(39,40)41)16-26(34)15-24)42-29(44)21-9-6-10-23(13-21)32(36,37)38/h3-17,19H,18H2,1-2H3,(H,42,44)(H,45,46)/t31-/m1/s1
InChIKeyREFMSFJJVYWUPT-WJOKGBTCSA-N
XLogP8.81
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.57
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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
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
2,3-difluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 59459335
4-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 87152451
N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]thiophene-3-carboxamide
CID 59458588
4-methyl-3-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 59458519
N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]furan-3-carboxamide
CID 59459002
N-[(1S)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(4-fluorophenyl)-2-phenylethyl]-3-[difluoro(phosphanyl)methyl]-4-fluorobenzamide
CID 162553611
fluoro-[[3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenyl]methyl]carbamic acid
CID 87152031
2,2-dimethyl-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 59459518
3-methyl-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide
CID 59459100

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]-propan-2-ylcarbamic acid?
The IUPAC name of [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) is [2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]-propan-2-ylcarbamic acid.
What is the SMILES notation for [2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]-propan-2-ylcarbamic acid?
The canonical SMILES for [2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]-propan-2-ylcarbamic acid is CC(C)N(C(=O)O)c1cc([C@@](Cc2ccccc2)(NC(=O)c2cccc(C(F)(F)F)c2)c2cc(F)cc(C(F)(F)F)c2)ccc1F.
What is the InChIKey of [2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]-propan-2-ylcarbamic acid?
The InChIKey is REFMSFJJVYWUPT-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H26F8N2O3/c1-19(2)43(30(45)46)28-17-22(11-12-27(28)35)31(18-20-7-4-3-5-8-20,24-14-25(33(39,40)41)16-26(34)15-24)42-29(44)21-9-6-10-23(13-21)32(36,37)38/h3-17,19H,18H2,1-2H3,(H,42,44)(H,45,46)/t31-/m1/s1.
What are the key properties of [2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]-propan-2-ylcarbamic acid?
[2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]-propan-2-ylcarbamic acid has a molecular weight of 650.57 g/mol, XLogP of 8.81, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 87152367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).