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

C24H19F3N4O3 — CID 75176500

IUPAC1-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCN1C(=O)[C@@H](NC(=O)Nc2ccccc2OC(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C24H19F3N4O3/c1-31-18-13-7-5-11-16(18)20(15-9-3-2-4-10-15)29-21(22(31)32)30-23(33)28-17-12-6-8-14-19(17)34-24(25,26)27/h2-14,21H,1H3,(H2,28,30,33)/t21-/m1/s1
InChIKeyFNOGSTVNSZPFRH-OAQYLSRUSA-N
MW468.44 g/mol
LogP4.55
Rot. Bonds4

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

1-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 75176500) has the molecular formula C24H19F3N4O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is 1-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID75176500
Molecular FormulaC24H19F3N4O3
Molecular Weight468.44 g/mol
Exact Mass468.14
IUPAC Name1-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCN1C(=O)[C@@H](NC(=O)Nc2ccccc2OC(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C24H19F3N4O3/c1-31-18-13-7-5-11-16(18)20(15-9-3-2-4-10-15)29-21(22(31)32)30-23(33)28-17-12-6-8-14-19(17)34-24(25,26)27/h2-14,21H,1H3,(H2,28,30,33)/t21-/m1/s1
InChIKeyFNOGSTVNSZPFRH-OAQYLSRUSA-N
XLogP4.55
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-(2-fluorophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 93113787
1-(2-bromophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176498
1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59714125
1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11744572
1-(2-methyl-3-nitrophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 99727521
1-(4-chloro-2-methylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
CID 154812394
1-(4-bromo-2-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 97303536
1-(6-methoxy-3-pyridinyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 10047467
1-(4-bromo-2-chlorophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176532
1-(4-ethylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176508
1-(2-methoxy-5-nitrophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176526
1-(2-ethylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59714368

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 75176500) is 1-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea is CN1C(=O)[C@@H](NC(=O)Nc2ccccc2OC(F)(F)F)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
The InChIKey is FNOGSTVNSZPFRH-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H19F3N4O3/c1-31-18-13-7-5-11-16(18)20(15-9-3-2-4-10-15)29-21(22(31)32)30-23(33)28-17-12-6-8-14-19(17)34-24(25,26)27/h2-14,21H,1H3,(H2,28,30,33)/t21-/m1/s1.
What are the key properties of 1-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
1-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 468.44 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 75176500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).