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]-2-(trifluoromethyl)benzamide

C31H29F6N3O4 — CID 24875200

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]-2-(trifluoromethyl)benzamide
SMILESCC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)c2ccccc2C(F)(F)F)CCc2ccccc21
InChIInChI=1S/C31H29F6N3O4/c1-18(2)40-25-13-7-3-9-19(25)15-16-23(29(40)43)38-28(42)24(17-20-10-4-8-14-26(20)44-31(35,36)37)39-27(41)21-11-5-6-12-22(21)30(32,33)34/h3-14,18,23-24H,15-17H2,1-2H3,(H,38,42)(H,39,41)/t23-,24-/m1/s1
InChIKeySNHBFCXHTUNEJO-DNQXCXABSA-N
MW621.58 g/mol
LogP5.82
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]-2-(trifluoromethyl)benzamide

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]-2-(trifluoromethyl)benzamide (PubChem CID 24875200) has the molecular formula C31H29F6N3O4 and a molecular weight of 621.58 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]-2-(trifluoromethyl)benzamide.

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]-2-(trifluoromethyl)benzamide
PubChem CID24875200
Molecular FormulaC31H29F6N3O4
Molecular Weight621.58 g/mol
Exact Mass621.21
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]-2-(trifluoromethyl)benzamide
SMILESCC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)c2ccccc2C(F)(F)F)CCc2ccccc21
InChIInChI=1S/C31H29F6N3O4/c1-18(2)40-25-13-7-3-9-19(25)15-16-23(29(40)43)38-28(42)24(17-20-10-4-8-14-26(20)44-31(35,36)37)39-27(41)21-11-5-6-12-22(21)30(32,33)34/h3-14,18,23-24H,15-17H2,1-2H3,(H,38,42)(H,39,41)/t23-,24-/m1/s1
InChIKeySNHBFCXHTUNEJO-DNQXCXABSA-N
XLogP5.82
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.58
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]-2-(trifluoromethyl)benzamide?
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]-2-(trifluoromethyl)benzamide (CID 24875200) 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]-2-(trifluoromethyl)benzamide.
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]-2-(trifluoromethyl)benzamide?
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]-2-(trifluoromethyl)benzamide is CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)c2ccccc2C(F)(F)F)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]-2-(trifluoromethyl)benzamide?
The InChIKey is SNHBFCXHTUNEJO-DNQXCXABSA-N. The full InChI is InChI=1S/C31H29F6N3O4/c1-18(2)40-25-13-7-3-9-19(25)15-16-23(29(40)43)38-28(42)24(17-20-10-4-8-14-26(20)44-31(35,36)37)39-27(41)21-11-5-6-12-22(21)30(32,33)34/h3-14,18,23-24H,15-17H2,1-2H3,(H,38,42)(H,39,41)/t23-,24-/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]-2-(trifluoromethyl)benzamide?
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]-2-(trifluoromethyl)benzamide has a molecular weight of 621.58 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 24875200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).