1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

C24H19F3N4O2 — CID 11744572

IUPAC1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN1C(=O)[C@H](NC(=O)Nc2cccc(C(F)(F)F)c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C24H19F3N4O2/c1-31-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)29-21(22(31)32)30-23(33)28-17-11-7-10-16(14-17)24(25,26)27/h2-14,21H,1H3,(H2,28,30,33)/t21-/m0/s1
InChIKeyJGGJUXQPXMIEAI-NRFANRHFSA-N
MW452.44 g/mol
LogP4.67
Rot. Bonds3

About 1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 11744572) has the molecular formula C24H19F3N4O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is 1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID11744572
Molecular FormulaC24H19F3N4O2
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN1C(=O)[C@H](NC(=O)Nc2cccc(C(F)(F)F)c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C24H19F3N4O2/c1-31-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)29-21(22(31)32)30-23(33)28-17-11-7-10-16(14-17)24(25,26)27/h2-14,21H,1H3,(H2,28,30,33)/t21-/m0/s1
InChIKeyJGGJUXQPXMIEAI-NRFANRHFSA-N
XLogP4.67
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-nitrophenyl)urea
CID 10455303
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CID 59714426
1-[3-(3-hydroxy-5-oxo-1,2-dihydropyrrol-4-yl)phenyl]-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 67796950
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CID 93113787
1-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea
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[3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]phenyl]phosphanium
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1-(4-chloro-2-methylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
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1-(6-methoxy-3-pyridinyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 11744572) is 1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea is CN1C(=O)[C@H](NC(=O)Nc2cccc(C(F)(F)F)c2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is JGGJUXQPXMIEAI-NRFANRHFSA-N. The full InChI is InChI=1S/C24H19F3N4O2/c1-31-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)29-21(22(31)32)30-23(33)28-17-11-7-10-16(14-17)24(25,26)27/h2-14,21H,1H3,(H2,28,30,33)/t21-/m0/s1.
What are the key properties of 1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 452.44 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11744572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).