benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate

C23H17F3N4O3 — CID 21366362

IUPACbenzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
SMILESO=C(NC1N=C(c2ccc(C(F)(F)F)cn2)c2ccccc2NC1=O)OCc1ccccc1
InChIInChI=1S/C23H17F3N4O3/c24-23(25,26)15-10-11-18(27-12-15)19-16-8-4-5-9-17(16)28-21(31)20(29-19)30-22(32)33-13-14-6-2-1-3-7-14/h1-12,20H,13H2,(H,28,31)(H,30,32)
InChIKeyPZGYOXSYDYCKDG-UHFFFAOYSA-N
MW454.41 g/mol
LogP4.14
Rot. Bonds4

About benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate

benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate (PubChem CID 21366362) has the molecular formula C23H17F3N4O3 and a molecular weight of 454.41 g/mol. Its IUPAC name is benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
PubChem CID21366362
Molecular FormulaC23H17F3N4O3
Molecular Weight454.41 g/mol
Exact Mass454.13
IUPAC Namebenzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
SMILESO=C(NC1N=C(c2ccc(C(F)(F)F)cn2)c2ccccc2NC1=O)OCc1ccccc1
InChIInChI=1S/C23H17F3N4O3/c24-23(25,26)15-10-11-18(27-12-15)19-16-8-4-5-9-17(16)28-21(31)20(29-19)30-22(32)33-13-14-6-2-1-3-7-14/h1-12,20H,13H2,(H,28,31)(H,30,32)
InChIKeyPZGYOXSYDYCKDG-UHFFFAOYSA-N
XLogP4.14
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate?
The IUPAC name of benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate (CID 21366362) is benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate?
The canonical SMILES for benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate is O=C(NC1N=C(c2ccc(C(F)(F)F)cn2)c2ccccc2NC1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate?
The InChIKey is PZGYOXSYDYCKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O3/c24-23(25,26)15-10-11-18(27-12-15)19-16-8-4-5-9-17(16)28-21(31)20(29-19)30-22(32)33-13-14-6-2-1-3-7-14/h1-12,20H,13H2,(H,28,31)(H,30,32).
What are the key properties of benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate?
benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate has a molecular weight of 454.41 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 21366362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).