3-chloro-2-fluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]benzamide

C29H19ClF7NO3 — CID 59458504

IUPAC3-chloro-2-fluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]benzamide
SMILESO=C(NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)c1cccc(Cl)c1F
InChIInChI=1S/C29H19ClF7NO3/c30-24-14-6-13-23(25(24)31)26(39)38-27(17-18-7-2-1-3-8-18,19-9-4-11-21(15-19)40-28(32,33)34)20-10-5-12-22(16-20)41-29(35,36)37/h1-16H,17H2,(H,38,39)
InChIKeyOJMAHHLRPOGCMT-UHFFFAOYSA-N
MW597.91 g/mol
LogP8.19
Rot. Bonds8

About 3-chloro-2-fluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]benzamide

3-chloro-2-fluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]benzamide (PubChem CID 59458504) has the molecular formula C29H19ClF7NO3 and a molecular weight of 597.91 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]benzamide
PubChem CID59458504
Molecular FormulaC29H19ClF7NO3
Molecular Weight597.91 g/mol
Exact Mass597.09
IUPAC Name3-chloro-2-fluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]benzamide
SMILESO=C(NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)c1cccc(Cl)c1F
InChIInChI=1S/C29H19ClF7NO3/c30-24-14-6-13-23(25(24)31)26(39)38-27(17-18-7-2-1-3-8-18,19-9-4-11-21(15-19)40-28(32,33)34)20-10-5-12-22(16-20)41-29(35,36)37/h1-16H,17H2,(H,38,39)
InChIKeyOJMAHHLRPOGCMT-UHFFFAOYSA-N
XLogP8.19
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.91
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-difluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 59459335
N-[1-[2-methyl-3-(trifluoromethoxy)phenyl]-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 140515186
4-chloro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide
CID 89266060
2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)-N-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 123311618
N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 89265915
methyl 4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]benzoate
CID 59459401
methyl (2S)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoate
CID 59458834
3,3,3-trifluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 24956819
6-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]hexanoic acid
CID 59458722
2-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 58897891
2-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 59192724
3-methoxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 59192939

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
The IUPAC name of 3-chloro-2-fluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]benzamide (CID 59458504) is 3-chloro-2-fluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]benzamide.
What is the SMILES notation for 3-chloro-2-fluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
The canonical SMILES for 3-chloro-2-fluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]benzamide is O=C(NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)c1cccc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
The InChIKey is OJMAHHLRPOGCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClF7NO3/c30-24-14-6-13-23(25(24)31)26(39)38-27(17-18-7-2-1-3-8-18,19-9-4-11-21(15-19)40-28(32,33)34)20-10-5-12-22(16-20)41-29(35,36)37/h1-16H,17H2,(H,38,39).
What are the key properties of 3-chloro-2-fluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
3-chloro-2-fluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]benzamide has a molecular weight of 597.91 g/mol, XLogP of 8.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]benzamide is sourced from PubChem (CID 59458504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).