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

C28H22BrClF7N3O3 — CID 139565682

About 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

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 (PubChem CID 139565682) has the molecular formula C28H22BrClF7N3O3 and a molecular weight of 696.85 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 139565682
• Molecular Formula: C28H22BrClF7N3O3
• Molecular Weight: 696.85 g/mol
• Exact Mass: 695.04
• IUPAC Name: 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
• SMILES: CCN(C(=O)c1ccc(C#N)cc1)C1=CC(C)CC(C(=O)Nc2c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2Br)=C1OC
• InChI: InChI=1S/C28H22BrClF7N3O3/c1-4-40(25(42)16-7-5-15(13-38)6-8-16)21-10-14(2)9-18(23(21)43-3)24(41)39-22-19(29)11-17(12-20(22)30)26(31,27(32,33)34)28(35,36)37/h5-8,10-12,14H,4,9H2,1-3H3,(H,39,41)
• InChIKey: SIFKWRYUEVDPCG-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.85
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCN(C(=O)c1ccc(C#N)cc1)C1=CC(C)CC(C(=O)Nc2c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2Br)=C1OC.

What is the InChIKey of 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?

The InChIKey is SIFKWRYUEVDPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrClF7N3O3/c1-4-40(25(42)16-7-5-15(13-38)6-8-16)21-10-14(2)9-18(23(21)43-3)24(41)39-22-19(29)11-17(12-20(22)30)26(31,27(32,33)34)28(35,36)37/h5-8,10-12,14H,4,9H2,1-3H3,(H,39,41).

What are the key properties of 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?

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 has a molecular weight of 696.85 g/mol, XLogP of 8.19, 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-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 is sourced from PubChem (CID 139565682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).