N-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]-N-phenylacetamide

C31H31F3N6O4 — CID 23373645

IUPACN-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]-N-phenylacetamide
SMILESCN(C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(F)(F)F)c2)N=C(CN2CCOCC2)c2ccccc21)c1ccccc1
InChIInChI=1S/C31H31F3N6O4/c1-38(23-10-3-2-4-11-23)27(41)20-40-26-13-6-5-12-24(26)25(19-39-14-16-44-17-15-39)36-28(29(40)42)37-30(43)35-22-9-7-8-21(18-22)31(32,33)34/h2-13,18,28H,14-17,19-20H2,1H3,(H2,35,37,43)
InChIKeyBVDHKEAOBXWRMQ-UHFFFAOYSA-N
MW608.62 g/mol
LogP3.98
Rot. Bonds7

About N-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]-N-phenylacetamide

N-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]-N-phenylacetamide (PubChem CID 23373645) has the molecular formula C31H31F3N6O4 and a molecular weight of 608.62 g/mol. Its IUPAC name is N-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]-N-phenylacetamide
PubChem CID23373645
Molecular FormulaC31H31F3N6O4
Molecular Weight608.62 g/mol
Exact Mass608.24
IUPAC NameN-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]-N-phenylacetamide
SMILESCN(C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(F)(F)F)c2)N=C(CN2CCOCC2)c2ccccc21)c1ccccc1
InChIInChI=1S/C31H31F3N6O4/c1-38(23-10-3-2-4-11-23)27(41)20-40-26-13-6-5-12-24(26)25(19-39-14-16-44-17-15-39)36-28(29(40)42)37-30(43)35-22-9-7-8-21(18-22)31(32,33)34/h2-13,18,28H,14-17,19-20H2,1H3,(H2,35,37,43)
InChIKeyBVDHKEAOBXWRMQ-UHFFFAOYSA-N
XLogP3.98
TPSA106.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.62
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]-N-phenylacetamide 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 N-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]-N-phenylacetamide?
The IUPAC name of N-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]-N-phenylacetamide (CID 23373645) is N-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]-N-phenylacetamide.
What is the SMILES notation for N-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]-N-phenylacetamide?
The canonical SMILES for N-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]-N-phenylacetamide is CN(C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(F)(F)F)c2)N=C(CN2CCOCC2)c2ccccc21)c1ccccc1.
What is the InChIKey of N-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]-N-phenylacetamide?
The InChIKey is BVDHKEAOBXWRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O4/c1-38(23-10-3-2-4-11-23)27(41)20-40-26-13-6-5-12-24(26)25(19-39-14-16-44-17-15-39)36-28(29(40)42)37-30(43)35-22-9-7-8-21(18-22)31(32,33)34/h2-13,18,28H,14-17,19-20H2,1H3,(H2,35,37,43).
What are the key properties of N-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]-N-phenylacetamide?
N-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]-N-phenylacetamide has a molecular weight of 608.62 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 23373645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).