N-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-6-(trifluoromethyl)phenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide

C29H20BrF11N2O2 — CID 146368048

IUPACN-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-6-(trifluoromethyl)phenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide
SMILESCc1c(C(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c(NC(=O)c2cccc(N(CC3CC3)C(=O)c3ccc(F)cc3)c2F)c1Br
InChIInChI=1S/C29H20BrF11N2O2/c1-13-18(24(28(36,37)38)29(39,40)41)11-19(27(33,34)35)23(21(13)30)42-25(44)17-3-2-4-20(22(17)32)43(12-14-5-6-14)26(45)15-7-9-16(31)10-8-15/h2-4,7-11,14,24H,5-6,12H2,1H3,(H,42,44)
InChIKeyPDZSZBXWKIWGOP-UHFFFAOYSA-N
MW717.37 g/mol
LogP9.57
Rot. Bonds7

About N-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-6-(trifluoromethyl)phenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide

N-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-6-(trifluoromethyl)phenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide (PubChem CID 146368048) has the molecular formula C29H20BrF11N2O2 and a molecular weight of 717.37 g/mol. Its IUPAC name is N-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-6-(trifluoromethyl)phenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-6-(trifluoromethyl)phenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide
PubChem CID146368048
Molecular FormulaC29H20BrF11N2O2
Molecular Weight717.37 g/mol
Exact Mass716.05
IUPAC NameN-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-6-(trifluoromethyl)phenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide
SMILESCc1c(C(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c(NC(=O)c2cccc(N(CC3CC3)C(=O)c3ccc(F)cc3)c2F)c1Br
InChIInChI=1S/C29H20BrF11N2O2/c1-13-18(24(28(36,37)38)29(39,40)41)11-19(27(33,34)35)23(21(13)30)42-25(44)17-3-2-4-20(22(17)32)43(12-14-5-6-14)26(45)15-7-9-16(31)10-8-15/h2-4,7-11,14,24H,5-6,12H2,1H3,(H,42,44)
InChIKeyPDZSZBXWKIWGOP-UHFFFAOYSA-N
XLogP9.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.37
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide
CID 158845288
3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-N-[2,6-dibromo-4-(2-fluoropropan-2-yl)phenyl]-2-fluorobenzamide
CID 164819581
N-[3-[[2-bromo-4-(1,1,1,2-tetrafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide
CID 163759574
3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylsulfonylphenyl]-2-fluorobenzamide
CID 170552093
N-[3-[2-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]acetyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-4-carboxamide
CID 163916762
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide
CID 87288995
N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 164806252
[2-fluoro-N-(4-fluorobenzoyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino] cyclopropanecarboxylate
CID 176548877
2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,4,4-heptafluorobutan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
CID 163687487
N-[3-[[2-bromo-6-(difluoromethoxy)-4-(2-fluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)-2-fluoropyridine-4-carboxamide;N-[3-[[2-bromo-4-(1,1,1,2-tetrafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-(1-cyclopropylethyl)pyridine-4-carboxamide;N-[3-[[2-bromo-4-(1,1,1,2-tetrafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)-6-fluoropyridine-3-carboxamide
CID 163615115
2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
CID 87288739
3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
CID 155683185

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-6-(trifluoromethyl)phenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide?
The IUPAC name of N-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-6-(trifluoromethyl)phenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide (CID 146368048) is N-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-6-(trifluoromethyl)phenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide.
What is the SMILES notation for N-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-6-(trifluoromethyl)phenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide?
The canonical SMILES for N-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-6-(trifluoromethyl)phenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide is Cc1c(C(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c(NC(=O)c2cccc(N(CC3CC3)C(=O)c3ccc(F)cc3)c2F)c1Br.
What is the InChIKey of N-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-6-(trifluoromethyl)phenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide?
The InChIKey is PDZSZBXWKIWGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20BrF11N2O2/c1-13-18(24(28(36,37)38)29(39,40)41)11-19(27(33,34)35)23(21(13)30)42-25(44)17-3-2-4-20(22(17)32)43(12-14-5-6-14)26(45)15-7-9-16(31)10-8-15/h2-4,7-11,14,24H,5-6,12H2,1H3,(H,42,44).
What are the key properties of N-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-6-(trifluoromethyl)phenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide?
N-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-6-(trifluoromethyl)phenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide has a molecular weight of 717.37 g/mol, XLogP of 9.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methyl-6-(trifluoromethyl)phenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide is sourced from PubChem (CID 146368048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).