3-N-butan-2-yl-1-N-[4-[4-butan-2-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide

C30H30F6N2O2 — CID 167250716

IUPAC3-N-butan-2-yl-1-N-[4-[4-butan-2-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
SMILESCCC(C)NC(=O)c1cccc(C(=O)Nc2ccc(-c3ccc(C(C)CC)cc3C(F)(F)F)c(C(F)(F)F)c2)c1
InChIInChI=1S/C30H30F6N2O2/c1-5-17(3)19-10-12-23(25(15-19)29(31,32)33)24-13-11-22(16-26(24)30(34,35)36)38-28(40)21-9-7-8-20(14-21)27(39)37-18(4)6-2/h7-18H,5-6H2,1-4H3,(H,37,39)(H,38,40)
InChIKeyYZZSIUPHXTYCJD-UHFFFAOYSA-N
MW564.57 g/mol
LogP8.69
Rot. Bonds8

About 3-N-butan-2-yl-1-N-[4-[4-butan-2-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide

3-N-butan-2-yl-1-N-[4-[4-butan-2-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide (PubChem CID 167250716) has the molecular formula C30H30F6N2O2 and a molecular weight of 564.57 g/mol. Its IUPAC name is 3-N-butan-2-yl-1-N-[4-[4-butan-2-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-butan-2-yl-1-N-[4-[4-butan-2-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
PubChem CID167250716
Molecular FormulaC30H30F6N2O2
Molecular Weight564.57 g/mol
Exact Mass564.22
IUPAC Name3-N-butan-2-yl-1-N-[4-[4-butan-2-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
SMILESCCC(C)NC(=O)c1cccc(C(=O)Nc2ccc(-c3ccc(C(C)CC)cc3C(F)(F)F)c(C(F)(F)F)c2)c1
InChIInChI=1S/C30H30F6N2O2/c1-5-17(3)19-10-12-23(25(15-19)29(31,32)33)24-13-11-22(16-26(24)30(34,35)36)38-28(40)21-9-7-8-20(14-21)27(39)37-18(4)6-2/h7-18H,5-6H2,1-4H3,(H,37,39)(H,38,40)
InChIKeyYZZSIUPHXTYCJD-UHFFFAOYSA-N
XLogP8.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-N-butan-2-yl-1-N-(4-ethylphenyl)benzene-1,3-dicarboxamide
CID 109051525
N-(4-butan-2-ylphenyl)-3-(propanoylamino)benzamide
CID 17309567
3-benzamido-N-(4-butan-2-ylphenyl)benzamide
CID 5224241
N-[(2S)-butan-2-yl]-3-[(4-methylbenzoyl)amino]benzamide
CID 42427411
N-[(2R)-butan-2-yl]-3-[(3-chlorobenzoyl)amino]benzamide
CID 42427435
3-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54844325
1-N-(3-acetylphenyl)-4-N-butan-2-ylbenzene-1,4-dicarboxamide
CID 109044154
N-[4-[[(2R)-butan-2-yl]sulfamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 51566572
N-[3-(butan-2-ylcarbamoyl)phenyl]-3,5-dichlorobenzamide
CID 17198935
2-N-butan-2-yl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide
CID 109080291
3-amino-N-(4-butan-2-ylphenyl)benzamide
CID 20667037
N-(3-butan-2-ylphenyl)-3-methoxybenzamide
CID 139481676

Frequently Asked Questions

What is the IUPAC name of 3-N-butan-2-yl-1-N-[4-[4-butan-2-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-butan-2-yl-1-N-[4-[4-butan-2-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide (CID 167250716) is 3-N-butan-2-yl-1-N-[4-[4-butan-2-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-butan-2-yl-1-N-[4-[4-butan-2-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-butan-2-yl-1-N-[4-[4-butan-2-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide is CCC(C)NC(=O)c1cccc(C(=O)Nc2ccc(-c3ccc(C(C)CC)cc3C(F)(F)F)c(C(F)(F)F)c2)c1.
What is the InChIKey of 3-N-butan-2-yl-1-N-[4-[4-butan-2-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The InChIKey is YZZSIUPHXTYCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F6N2O2/c1-5-17(3)19-10-12-23(25(15-19)29(31,32)33)24-13-11-22(16-26(24)30(34,35)36)38-28(40)21-9-7-8-20(14-21)27(39)37-18(4)6-2/h7-18H,5-6H2,1-4H3,(H,37,39)(H,38,40).
What are the key properties of 3-N-butan-2-yl-1-N-[4-[4-butan-2-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
3-N-butan-2-yl-1-N-[4-[4-butan-2-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide has a molecular weight of 564.57 g/mol, XLogP of 8.69, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butan-2-yl-1-N-[4-[4-butan-2-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 167250716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).