1-[[3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea

C27H24F3N7O4 — CID 135306740

About 1-[[3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea

1-[[3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea (PubChem CID 135306740) has the molecular formula C27H24F3N7O4 and a molecular weight of 567.53 g/mol. Its IUPAC name is 1-[[3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea.

Molecular Properties

• Compound Name: 1-[[3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
• PubChem CID: 135306740
• Molecular Formula: C27H24F3N7O4
• Molecular Weight: 567.53 g/mol
• Exact Mass: 567.18
• IUPAC Name: 1-[[3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
• SMILES: O=C(NNC(=O)c1ncc(C(F)(F)F)cc1N1CCOCC1)NC1N=C(c2ccccc2)c2ccccc2NC1=O
• InChI: InChI=1S/C27H24F3N7O4/c28-27(29,30)17-14-20(37-10-12-41-13-11-37)22(31-15-17)24(38)35-36-26(40)34-23-25(39)32-19-9-5-4-8-18(19)21(33-23)16-6-2-1-3-7-16/h1-9,14-15,23H,10-13H2,(H,32,39)(H,35,38)(H2,34,36,40)
• InChIKey: GDORULVUIYHQOW-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 137.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.53
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea?

The IUPAC name of 1-[[3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea (CID 135306740) is 1-[[3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea.

What is the SMILES notation for 1-[[3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea?

The canonical SMILES for 1-[[3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea is O=C(NNC(=O)c1ncc(C(F)(F)F)cc1N1CCOCC1)NC1N=C(c2ccccc2)c2ccccc2NC1=O.

What is the InChIKey of 1-[[3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea?

The InChIKey is GDORULVUIYHQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O4/c28-27(29,30)17-14-20(37-10-12-41-13-11-37)22(31-15-17)24(38)35-36-26(40)34-23-25(39)32-19-9-5-4-8-18(19)21(33-23)16-6-2-1-3-7-16/h1-9,14-15,23H,10-13H2,(H,32,39)(H,35,38)(H2,34,36,40).

What are the key properties of 1-[[3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea?

1-[[3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea has a molecular weight of 567.53 g/mol, XLogP of 2.70, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea is sourced from PubChem (CID 135306740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).