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

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

1-[[3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-1-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea (PubChem CID 135306738) 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]-1-[(3S)-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]-1-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea
PubChem CID	135306738
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]-1-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea
SMILES	NC(=O)N(NC(=O)c1ncc(C(F)(F)F)cc1N1CCOCC1)[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChI	InChI=1S/C27H24F3N7O4/c28-27(29,30)17-14-20(36-10-12-41-13-11-36)22(32-15-17)24(38)35-37(26(31)40)23-25(39)33-19-9-5-4-8-18(19)21(34-23)16-6-2-1-3-7-16/h1-9,14-15,23H,10-13H2,(H2,31,40)(H,33,39)(H,35,38)/t23-/m0/s1
InChIKey	UGWILTFFCSKHMH-QHCPKHFHSA-N
XLogP	2.78
TPSA	142.25 Å²
H-Bond Donors	3
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	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[[3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-1-[(3S)-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]-1-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea (CID 135306738) is 1-[[3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-1-[(3S)-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]-1-[(3S)-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]-1-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea is NC(=O)N(NC(=O)c1ncc(C(F)(F)F)cc1N1CCOCC1)[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O.

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

The InChIKey is UGWILTFFCSKHMH-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H24F3N7O4/c28-27(29,30)17-14-20(36-10-12-41-13-11-36)22(32-15-17)24(38)35-37(26(31)40)23-25(39)33-19-9-5-4-8-18(19)21(34-23)16-6-2-1-3-7-16/h1-9,14-15,23H,10-13H2,(H2,31,40)(H,33,39)(H,35,38)/t23-/m0/s1.

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

1-[[3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-1-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea has a molecular weight of 567.53 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 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]-1-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 135306738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).