[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate

C23H16ClF3N4O2 — CID 12785867

IUPAC[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1cccc(C(F)(F)F)c1)ONC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1
InChIInChI=1S/C23H16ClF3N4O2/c24-16-9-10-19-18(12-16)21(14-5-2-1-3-6-14)28-13-20(30-19)31-33-22(32)29-17-8-4-7-15(11-17)23(25,26)27/h1-12H,13H2,(H,29,32)(H,30,31)
InChIKeyCGDMVLRINFJFMQ-UHFFFAOYSA-N
MW472.85 g/mol
LogP5.99
Rot. Bonds2

About [(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate

[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 12785867) has the molecular formula C23H16ClF3N4O2 and a molecular weight of 472.85 g/mol. Its IUPAC name is [(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID12785867
Molecular FormulaC23H16ClF3N4O2
Molecular Weight472.85 g/mol
Exact Mass472.09
IUPAC Name[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1cccc(C(F)(F)F)c1)ONC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1
InChIInChI=1S/C23H16ClF3N4O2/c24-16-9-10-19-18(12-16)21(14-5-2-1-3-6-14)28-13-20(30-19)31-33-22(32)29-17-8-4-7-15(11-17)23(25,26)27/h1-12H,13H2,(H,29,32)(H,30,31)
InChIKeyCGDMVLRINFJFMQ-UHFFFAOYSA-N
XLogP5.99
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.85
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate (CID 12785867) is [(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate is O=C(Nc1cccc(C(F)(F)F)c1)ONC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1.
What is the InChIKey of [(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is CGDMVLRINFJFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4O2/c24-16-9-10-19-18(12-16)21(14-5-2-1-3-6-14)28-13-20(30-19)31-33-22(32)29-17-8-4-7-15(11-17)23(25,26)27/h1-12H,13H2,(H,29,32)(H,30,31).
What are the key properties of [(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate?
[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 472.85 g/mol, XLogP of 5.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 12785867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).