N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]pyridine-2-carboxamide

C29H22F6N4O4 — CID 46212071

About N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]pyridine-2-carboxamide

N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]pyridine-2-carboxamide (PubChem CID 46212071) has the molecular formula C29H22F6N4O4 and a molecular weight of 604.51 g/mol. Its IUPAC name is N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]pyridine-2-carboxamide
• PubChem CID: 46212071
• Molecular Formula: C29H22F6N4O4
• Molecular Weight: 604.51 g/mol
• Exact Mass: 604.15
• IUPAC Name: N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]pyridine-2-carboxamide
• SMILES: O=C(NC1(C(=O)N[C@@H]2CC(=O)c3ccccc3N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)CC1)c1ccccn1
• InChI: InChI=1S/C29H22F6N4O4/c30-28(31,32)17-11-16(12-18(13-17)29(33,34)35)15-39-22-7-2-1-5-19(22)23(40)14-21(25(39)42)37-26(43)27(8-9-27)38-24(41)20-6-3-4-10-36-20/h1-7,10-13,21H,8-9,14-15H2,(H,37,43)(H,38,41)/t21-/m1/s1
• InChIKey: BEEHRFMZPBRHMD-OAQYLSRUSA-N
• XLogP: 4.69
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.51
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]pyridine-2-carboxamide?

The IUPAC name of N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]pyridine-2-carboxamide (CID 46212071) is N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]pyridine-2-carboxamide?

The canonical SMILES for N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]pyridine-2-carboxamide is O=C(NC1(C(=O)N[C@@H]2CC(=O)c3ccccc3N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)CC1)c1ccccn1.

What is the InChIKey of N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]pyridine-2-carboxamide?

The InChIKey is BEEHRFMZPBRHMD-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H22F6N4O4/c30-28(31,32)17-11-16(12-18(13-17)29(33,34)35)15-39-22-7-2-1-5-19(22)23(40)14-21(25(39)42)37-26(43)27(8-9-27)38-24(41)20-6-3-4-10-36-20/h1-7,10-13,21H,8-9,14-15H2,(H,37,43)(H,38,41)/t21-/m1/s1.

What are the key properties of N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]pyridine-2-carboxamide?

N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]pyridine-2-carboxamide has a molecular weight of 604.51 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]pyridine-2-carboxamide is sourced from PubChem (CID 46212071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).