N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(4-cyanobenzoyl)-methylamino]-2-methoxybenzamide

C28H21BrF7N3O3 — CID 118448945

IUPACN-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(4-cyanobenzoyl)-methylamino]-2-methoxybenzamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(Br)c1NC(=O)c1cccc(N(C)C(=O)c2ccc(C#N)cc2)c1OC
InChIInChI=1S/C28H21BrF7N3O3/c1-4-16-12-18(26(30,27(31,32)33)28(34,35)36)13-20(29)22(16)38-24(40)19-6-5-7-21(23(19)42-3)39(2)25(41)17-10-8-15(14-37)9-11-17/h5-13H,4H2,1-3H3,(H,38,40)
InChIKeyOKOLMJHXJXVKNM-UHFFFAOYSA-N
MW660.38 g/mol
LogP7.71
Rot. Bonds7

About N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(4-cyanobenzoyl)-methylamino]-2-methoxybenzamide

N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(4-cyanobenzoyl)-methylamino]-2-methoxybenzamide (PubChem CID 118448945) has the molecular formula C28H21BrF7N3O3 and a molecular weight of 660.38 g/mol. Its IUPAC name is N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(4-cyanobenzoyl)-methylamino]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(4-cyanobenzoyl)-methylamino]-2-methoxybenzamide
PubChem CID118448945
Molecular FormulaC28H21BrF7N3O3
Molecular Weight660.38 g/mol
Exact Mass659.07
IUPAC NameN-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(4-cyanobenzoyl)-methylamino]-2-methoxybenzamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(Br)c1NC(=O)c1cccc(N(C)C(=O)c2ccc(C#N)cc2)c1OC
InChIInChI=1S/C28H21BrF7N3O3/c1-4-16-12-18(26(30,27(31,32)33)28(34,35)36)13-20(29)22(16)38-24(40)19-6-5-7-21(23(19)42-3)39(2)25(41)17-10-8-15(14-37)9-11-17/h5-13H,4H2,1-3H3,(H,38,40)
InChIKeyOKOLMJHXJXVKNM-UHFFFAOYSA-N
XLogP7.71
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.38
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-[2-chloro-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-methoxyphenyl]-4-cyano-N-methylbenzamide
CID 159756517
3-[(4-cyanobenzoyl)-ethylamino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-2-methoxybenzamide
CID 154622946
4-cyano-N-ethyl-N-[3-[2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]acetyl]-2-methoxyphenyl]benzamide
CID 161195509
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide
CID 138497314
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
3-amino-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methoxybenzamide;3-amino-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methoxy-N-methylbenzamide
CID 157470708
N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide
CID 155095632
N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methoxy-3-(methylamino)benzamide
CID 89492756
N-[3-[[2-bromo-4-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-6-(difluoromethoxy)phenyl]carbamoyl]-2-methoxyphenyl]-N-ethylpyridin-1-ium-4-carboxamide
CID 140761663
N-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(4-cyanobenzoyl)-ethylamino]-2-methoxy-5-methylcyclohexa-1,3-diene-1-carboxamide
CID 139565682
3-[(4-cyanobenzoyl)amino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-hydroxyphenyl]-2-methoxybenzamide
CID 155051797
3-amino-N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide
CID 59226974

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(4-cyanobenzoyl)-methylamino]-2-methoxybenzamide?
The IUPAC name of N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(4-cyanobenzoyl)-methylamino]-2-methoxybenzamide (CID 118448945) is N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(4-cyanobenzoyl)-methylamino]-2-methoxybenzamide.
What is the SMILES notation for N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(4-cyanobenzoyl)-methylamino]-2-methoxybenzamide?
The canonical SMILES for N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(4-cyanobenzoyl)-methylamino]-2-methoxybenzamide is CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(Br)c1NC(=O)c1cccc(N(C)C(=O)c2ccc(C#N)cc2)c1OC.
What is the InChIKey of N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(4-cyanobenzoyl)-methylamino]-2-methoxybenzamide?
The InChIKey is OKOLMJHXJXVKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrF7N3O3/c1-4-16-12-18(26(30,27(31,32)33)28(34,35)36)13-20(29)22(16)38-24(40)19-6-5-7-21(23(19)42-3)39(2)25(41)17-10-8-15(14-37)9-11-17/h5-13H,4H2,1-3H3,(H,38,40).
What are the key properties of N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(4-cyanobenzoyl)-methylamino]-2-methoxybenzamide?
N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(4-cyanobenzoyl)-methylamino]-2-methoxybenzamide has a molecular weight of 660.38 g/mol, XLogP of 7.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(4-cyanobenzoyl)-methylamino]-2-methoxybenzamide is sourced from PubChem (CID 118448945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).