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

C22H15F3N6O4 — CID 88735994

IUPAC[(7-nitro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1cccc(C(F)(F)F)c1)ONC1=Nc2ccc([N+](=O)[O-])cc2C(c2ccccn2)=NC1
InChIInChI=1S/C22H15F3N6O4/c23-22(24,25)13-4-3-5-14(10-13)28-21(32)35-30-19-12-27-20(18-6-1-2-9-26-18)16-11-15(31(33)34)7-8-17(16)29-19/h1-11H,12H2,(H,28,32)(H,29,30)
InChIKeyJQLVQASELAOSRW-UHFFFAOYSA-N
MW484.39 g/mol
LogP4.64
Rot. Bonds3

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

[(7-nitro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 88735994) has the molecular formula C22H15F3N6O4 and a molecular weight of 484.39 g/mol. Its IUPAC name is [(7-nitro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[(7-nitro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID88735994
Molecular FormulaC22H15F3N6O4
Molecular Weight484.39 g/mol
Exact Mass484.11
IUPAC Name[(7-nitro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1cccc(C(F)(F)F)c1)ONC1=Nc2ccc([N+](=O)[O-])cc2C(c2ccccn2)=NC1
InChIInChI=1S/C22H15F3N6O4/c23-22(24,25)13-4-3-5-14(10-13)28-21(32)35-30-19-12-27-20(18-6-1-2-9-26-18)16-11-15(31(33)34)7-8-17(16)29-19/h1-11H,12H2,(H,28,32)(H,29,30)
InChIKeyJQLVQASELAOSRW-UHFFFAOYSA-N
XLogP4.64
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-phenylcarbamate
CID 12785863
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
4-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 3942380
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitrophenoxy)acetate
CID 7770386
2-(2-methyl-4-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1406683
2-chloro-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 774440
5-nitro-2-pyridin-2-yl-N-[4-(trifluoromethyl)phenyl]aniline
CID 168986296
4-[(4-nitrobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1118911
N-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 126231349
N-(3-nitrophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 12894406
5-pyridin-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 163837079
(2E)-3-bromo-2-[[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propan-1-ol
CID 88823049

Frequently Asked Questions

What is the IUPAC name of [(7-nitro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [(7-nitro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate (CID 88735994) is [(7-nitro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [(7-nitro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [(7-nitro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate is O=C(Nc1cccc(C(F)(F)F)c1)ONC1=Nc2ccc([N+](=O)[O-])cc2C(c2ccccn2)=NC1.
What is the InChIKey of [(7-nitro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is JQLVQASELAOSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N6O4/c23-22(24,25)13-4-3-5-14(10-13)28-21(32)35-30-19-12-27-20(18-6-1-2-9-26-18)16-11-15(31(33)34)7-8-17(16)29-19/h1-11H,12H2,(H,28,32)(H,29,30).
What are the key properties of [(7-nitro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate?
[(7-nitro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 484.39 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7-nitro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 88735994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).