N-[3,7-dimethyl-7-[[4-(trifluoromethoxy)benzoyl]amino]octyl]-4-(trifluoromethoxy)benzamide

C26H30F6N2O4 — CID 21452984

IUPACN-[3,7-dimethyl-7-[[4-(trifluoromethoxy)benzoyl]amino]octyl]-4-(trifluoromethoxy)benzamide
SMILESCC(CCCC(C)(C)NC(=O)c1ccc(OC(F)(F)F)cc1)CCNC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H30F6N2O4/c1-17(14-16-33-22(35)18-6-10-20(11-7-18)37-25(27,28)29)5-4-15-24(2,3)34-23(36)19-8-12-21(13-9-19)38-26(30,31)32/h6-13,17H,4-5,14-16H2,1-3H3,(H,33,35)(H,34,36)
InChIKeyKQTOVJMHDFHJQH-UHFFFAOYSA-N
MW548.52 g/mol
LogP6.62
Rot. Bonds12

About N-[3,7-dimethyl-7-[[4-(trifluoromethoxy)benzoyl]amino]octyl]-4-(trifluoromethoxy)benzamide

N-[3,7-dimethyl-7-[[4-(trifluoromethoxy)benzoyl]amino]octyl]-4-(trifluoromethoxy)benzamide (PubChem CID 21452984) has the molecular formula C26H30F6N2O4 and a molecular weight of 548.52 g/mol. Its IUPAC name is N-[3,7-dimethyl-7-[[4-(trifluoromethoxy)benzoyl]amino]octyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[3,7-dimethyl-7-[[4-(trifluoromethoxy)benzoyl]amino]octyl]-4-(trifluoromethoxy)benzamide
PubChem CID21452984
Molecular FormulaC26H30F6N2O4
Molecular Weight548.52 g/mol
Exact Mass548.21
IUPAC NameN-[3,7-dimethyl-7-[[4-(trifluoromethoxy)benzoyl]amino]octyl]-4-(trifluoromethoxy)benzamide
SMILESCC(CCCC(C)(C)NC(=O)c1ccc(OC(F)(F)F)cc1)CCNC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H30F6N2O4/c1-17(14-16-33-22(35)18-6-10-20(11-7-18)37-25(27,28)29)5-4-15-24(2,3)34-23(36)19-8-12-21(13-9-19)38-26(30,31)32/h6-13,17H,4-5,14-16H2,1-3H3,(H,33,35)(H,34,36)
InChIKeyKQTOVJMHDFHJQH-UHFFFAOYSA-N
XLogP6.62
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.52
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-bromo-2-methylpropan-2-yl)-4-(trifluoromethoxy)benzamide
CID 116629348
4-(trifluoromethoxy)-N-[8-[[4-(trifluoromethoxy)benzoyl]amino]nonan-2-yl]benzamide
CID 21452885
N-(2-aminopropyl)-4-(trifluoromethoxy)benzamide
CID 116629079
N-(5-iodopentyl)-4-(trifluoromethoxy)benzamide
CID 107322364
N-[7-[(4-bromobenzoyl)amino]heptyl]-4-(trifluoromethoxy)benzamide
CID 54468916
4-(2-fluoropropan-2-yloxy)-N-(2-hydroxyethyl)benzamide
CID 167046526
N-[(3R)-3-hydroxy-3-thiophen-3-ylpropyl]-4-(trifluoromethoxy)benzamide
CID 99981283
N-(1-hydroxy-2-methylbutan-2-yl)-4-(trifluoromethoxy)benzamide
CID 64555572
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide
CID 103602335
ethane;4-(trifluoromethoxy)benzohydrazide
CID 144580536
[4-[[(3R)-3,7-dimethyloctyl]carbamoyl]phenyl]boronic acid
CID 132554085
N-[2-(dimethylamino)ethyl]-4-[4-(trifluoromethoxy)anilino]benzamide
CID 66550469

Frequently Asked Questions

What is the IUPAC name of N-[3,7-dimethyl-7-[[4-(trifluoromethoxy)benzoyl]amino]octyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[3,7-dimethyl-7-[[4-(trifluoromethoxy)benzoyl]amino]octyl]-4-(trifluoromethoxy)benzamide (CID 21452984) is N-[3,7-dimethyl-7-[[4-(trifluoromethoxy)benzoyl]amino]octyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[3,7-dimethyl-7-[[4-(trifluoromethoxy)benzoyl]amino]octyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[3,7-dimethyl-7-[[4-(trifluoromethoxy)benzoyl]amino]octyl]-4-(trifluoromethoxy)benzamide is CC(CCCC(C)(C)NC(=O)c1ccc(OC(F)(F)F)cc1)CCNC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[3,7-dimethyl-7-[[4-(trifluoromethoxy)benzoyl]amino]octyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is KQTOVJMHDFHJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F6N2O4/c1-17(14-16-33-22(35)18-6-10-20(11-7-18)37-25(27,28)29)5-4-15-24(2,3)34-23(36)19-8-12-21(13-9-19)38-26(30,31)32/h6-13,17H,4-5,14-16H2,1-3H3,(H,33,35)(H,34,36).
What are the key properties of N-[3,7-dimethyl-7-[[4-(trifluoromethoxy)benzoyl]amino]octyl]-4-(trifluoromethoxy)benzamide?
N-[3,7-dimethyl-7-[[4-(trifluoromethoxy)benzoyl]amino]octyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 548.52 g/mol, XLogP of 6.62, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,7-dimethyl-7-[[4-(trifluoromethoxy)benzoyl]amino]octyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 21452984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).