5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one

C19H17F3N2O — CID 139414018

IUPAC5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC(C)C1N=C(c2ccccc2)c2cc(C(F)(F)F)ccc2NC1=O
InChIInChI=1S/C19H17F3N2O/c1-11(2)16-18(25)23-15-9-8-13(19(20,21)22)10-14(15)17(24-16)12-6-4-3-5-7-12/h3-11,16H,1-2H3,(H,23,25)
InChIKeyNYNFOXLDICHWKS-UHFFFAOYSA-N
MW346.35 g/mol
LogP4.52
Rot. Bonds2

About 5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one

5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 139414018) has the molecular formula C19H17F3N2O and a molecular weight of 346.35 g/mol. Its IUPAC name is 5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID139414018
Molecular FormulaC19H17F3N2O
Molecular Weight346.35 g/mol
Exact Mass346.13
IUPAC Name5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC(C)C1N=C(c2ccccc2)c2cc(C(F)(F)F)ccc2NC1=O
InChIInChI=1S/C19H17F3N2O/c1-11(2)16-18(25)23-15-9-8-13(19(20,21)22)10-14(15)17(24-16)12-6-4-3-5-7-12/h3-11,16H,1-2H3,(H,23,25)
InChIKeyNYNFOXLDICHWKS-UHFFFAOYSA-N
XLogP4.52
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one (CID 139414018) is 5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one is CC(C)C1N=C(c2ccccc2)c2cc(C(F)(F)F)ccc2NC1=O.
What is the InChIKey of 5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is NYNFOXLDICHWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O/c1-11(2)16-18(25)23-15-9-8-13(19(20,21)22)10-14(15)17(24-16)12-6-4-3-5-7-12/h3-11,16H,1-2H3,(H,23,25).
What are the key properties of 5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 346.35 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 139414018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).