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

C23H19F6N3O3 — CID 87383833

IUPAC1-amino-N-[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide
SMILESNC1(C(=O)N[C@@H]2CC(=O)c3ccccc3N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)CC1
InChIInChI=1S/C23H19F6N3O3/c24-22(25,26)13-7-12(8-14(9-13)23(27,28)29)11-32-17-4-2-1-3-15(17)18(33)10-16(19(32)34)31-20(35)21(30)5-6-21/h1-4,7-9,16H,5-6,10-11,30H2,(H,31,35)/t16-/m1/s1
InChIKeyXKMDLOAFKXMJGF-MRXNPFEDSA-N
MW499.41 g/mol
LogP3.82
Rot. Bonds4

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

1-amino-N-[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide (PubChem CID 87383833) has the molecular formula C23H19F6N3O3 and a molecular weight of 499.41 g/mol. Its IUPAC name is 1-amino-N-[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide
PubChem CID87383833
Molecular FormulaC23H19F6N3O3
Molecular Weight499.41 g/mol
Exact Mass499.13
IUPAC Name1-amino-N-[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide
SMILESNC1(C(=O)N[C@@H]2CC(=O)c3ccccc3N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)CC1
InChIInChI=1S/C23H19F6N3O3/c24-22(25,26)13-7-12(8-14(9-13)23(27,28)29)11-32-17-4-2-1-3-15(17)18(33)10-16(19(32)34)31-20(35)21(30)5-6-21/h1-4,7-9,16H,5-6,10-11,30H2,(H,31,35)/t16-/m1/s1
InChIKeyXKMDLOAFKXMJGF-MRXNPFEDSA-N
XLogP3.82
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.41
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-amino-N-[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-amino-N-[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide (CID 87383833) is 1-amino-N-[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-amino-N-[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide is NC1(C(=O)N[C@@H]2CC(=O)c3ccccc3N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)CC1.
What is the InChIKey of 1-amino-N-[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is XKMDLOAFKXMJGF-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H19F6N3O3/c24-22(25,26)13-7-12(8-14(9-13)23(27,28)29)11-32-17-4-2-1-3-15(17)18(33)10-16(19(32)34)31-20(35)21(30)5-6-21/h1-4,7-9,16H,5-6,10-11,30H2,(H,31,35)/t16-/m1/s1.
What are the key properties of 1-amino-N-[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide?
1-amino-N-[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 499.41 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 87383833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).