N-[4-[2-methyl-4-[2-oxo-2-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]-3-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide

C37H32F9NO2 — CID 160569530

IUPACN-[4-[2-methyl-4-[2-oxo-2-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]-3-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide
SMILESCc1cc(CC(=O)c2cccc(C(C)(C)C(F)(F)F)c2)ccc1-c1ccc(NC(=O)c2cccc(C(C)(C)C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C37H32F9NO2/c1-21-16-22(17-31(48)23-8-6-10-25(18-23)33(2,3)36(41,42)43)12-14-28(21)29-15-13-27(20-30(29)35(38,39)40)47-32(49)24-9-7-11-26(19-24)34(4,5)37(44,45)46/h6-16,18-20H,17H2,1-5H3,(H,47,49)
InChIKeyNPVZUGQJIIDXJP-UHFFFAOYSA-N
MW693.65 g/mol
LogP11.04
Rot. Bonds8

About N-[4-[2-methyl-4-[2-oxo-2-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]-3-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide

N-[4-[2-methyl-4-[2-oxo-2-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]-3-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide (PubChem CID 160569530) has the molecular formula C37H32F9NO2 and a molecular weight of 693.65 g/mol. Its IUPAC name is N-[4-[2-methyl-4-[2-oxo-2-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]-3-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide.

Molecular Properties

Compound NameN-[4-[2-methyl-4-[2-oxo-2-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]-3-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide
PubChem CID160569530
Molecular FormulaC37H32F9NO2
Molecular Weight693.65 g/mol
Exact Mass693.23
IUPAC NameN-[4-[2-methyl-4-[2-oxo-2-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]-3-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide
SMILESCc1cc(CC(=O)c2cccc(C(C)(C)C(F)(F)F)c2)ccc1-c1ccc(NC(=O)c2cccc(C(C)(C)C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C37H32F9NO2/c1-21-16-22(17-31(48)23-8-6-10-25(18-23)33(2,3)36(41,42)43)12-14-28(21)29-15-13-27(20-30(29)35(38,39)40)47-32(49)24-9-7-11-26(19-24)34(4,5)37(44,45)46/h6-16,18-20H,17H2,1-5H3,(H,47,49)
InChIKeyNPVZUGQJIIDXJP-UHFFFAOYSA-N
XLogP11.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.65
LogP ≤ 511.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-[[4-[4-[2-[4-[2-[4-[4-[[2-carbamoyl-5-[2-[4-carboxy-3-(methylcarbamoyl)phenyl]-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-methylphenyl]acetyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]-4-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid
CID 158320341
4-N-[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]-1-N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]benzene-1,4-dicarboxamide
CID 129012920
N-(4-ethylphenyl)-3-(trifluoromethyl)benzamide
CID 2684380
N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 72713554
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946
2-[[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-4-[3-[[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]phenyl]benzoic acid
CID 126500560
3-N-butan-2-yl-1-N-[4-[4-butan-2-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 167250716
2-[3-methyl-4-[2-methyl-4-[5-[2-(4-methylphenyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 163757145
1-N,4-N-bis[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 148615789
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
2-acetylbenzoic acid;ethane;2-[2-[4-(4-ethyl-2-methylphenyl)-3-(trifluoromethyl)phenyl]acetyl]benzoic acid
CID 162224344
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CID 119775980

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-methyl-4-[2-oxo-2-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]-3-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide?
The IUPAC name of N-[4-[2-methyl-4-[2-oxo-2-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]-3-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide (CID 160569530) is N-[4-[2-methyl-4-[2-oxo-2-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]-3-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide.
What is the SMILES notation for N-[4-[2-methyl-4-[2-oxo-2-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]-3-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide?
The canonical SMILES for N-[4-[2-methyl-4-[2-oxo-2-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]-3-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide is Cc1cc(CC(=O)c2cccc(C(C)(C)C(F)(F)F)c2)ccc1-c1ccc(NC(=O)c2cccc(C(C)(C)C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of N-[4-[2-methyl-4-[2-oxo-2-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]-3-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide?
The InChIKey is NPVZUGQJIIDXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F9NO2/c1-21-16-22(17-31(48)23-8-6-10-25(18-23)33(2,3)36(41,42)43)12-14-28(21)29-15-13-27(20-30(29)35(38,39)40)47-32(49)24-9-7-11-26(19-24)34(4,5)37(44,45)46/h6-16,18-20H,17H2,1-5H3,(H,47,49).
What are the key properties of N-[4-[2-methyl-4-[2-oxo-2-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]-3-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide?
N-[4-[2-methyl-4-[2-oxo-2-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]-3-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide has a molecular weight of 693.65 g/mol, XLogP of 11.04, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-methyl-4-[2-oxo-2-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]-3-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide is sourced from PubChem (CID 160569530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).