N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]pyridine-2-carboxamide

C29H29F3N4O4 — CID 24875059

IUPACN-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]pyridine-2-carboxamide
SMILESCC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)c2ccccn2)CCc2ccccc21
InChIInChI=1S/C29H29F3N4O4/c1-18(2)36-24-12-5-3-9-19(24)14-15-22(28(36)39)34-27(38)23(35-26(37)21-11-7-8-16-33-21)17-20-10-4-6-13-25(20)40-29(30,31)32/h3-13,16,18,22-23H,14-15,17H2,1-2H3,(H,34,38)(H,35,37)/t22-,23-/m1/s1
InChIKeyCCCGBJZHYIPUTE-DHIUTWEWSA-N
MW554.57 g/mol
LogP4.19
Rot. Bonds8

About N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]pyridine-2-carboxamide

N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]pyridine-2-carboxamide (PubChem CID 24875059) has the molecular formula C29H29F3N4O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]pyridine-2-carboxamide
PubChem CID24875059
Molecular FormulaC29H29F3N4O4
Molecular Weight554.57 g/mol
Exact Mass554.21
IUPAC NameN-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]pyridine-2-carboxamide
SMILESCC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)c2ccccn2)CCc2ccccc21
InChIInChI=1S/C29H29F3N4O4/c1-18(2)36-24-12-5-3-9-19(24)14-15-22(28(36)39)34-27(38)23(35-26(37)21-11-7-8-16-33-21)17-20-10-4-6-13-25(20)40-29(30,31)32/h3-13,16,18,22-23H,14-15,17H2,1-2H3,(H,34,38)(H,35,37)/t22-,23-/m1/s1
InChIKeyCCCGBJZHYIPUTE-DHIUTWEWSA-N
XLogP4.19
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.57
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]pyridine-2-carboxamide (CID 24875059) is N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]pyridine-2-carboxamide is CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)c2ccccn2)CCc2ccccc21.
What is the InChIKey of N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]pyridine-2-carboxamide?
The InChIKey is CCCGBJZHYIPUTE-DHIUTWEWSA-N. The full InChI is InChI=1S/C29H29F3N4O4/c1-18(2)36-24-12-5-3-9-19(24)14-15-22(28(36)39)34-27(38)23(35-26(37)21-11-7-8-16-33-21)17-20-10-4-6-13-25(20)40-29(30,31)32/h3-13,16,18,22-23H,14-15,17H2,1-2H3,(H,34,38)(H,35,37)/t22-,23-/m1/s1.
What are the key properties of N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]pyridine-2-carboxamide?
N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]pyridine-2-carboxamide has a molecular weight of 554.57 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 24875059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).