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

C24H19F3N4O3 — CID 21366360

IUPACbenzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate
SMILESCN1C(=O)C(NC(=O)OCc2ccccc2)N=C(c2ccc(C(F)(F)F)cn2)c2ccccc21
InChIInChI=1S/C24H19F3N4O3/c1-31-19-10-6-5-9-17(19)20(18-12-11-16(13-28-18)24(25,26)27)29-21(22(31)32)30-23(33)34-14-15-7-3-2-4-8-15/h2-13,21H,14H2,1H3,(H,30,33)
InChIKeyZTNJDTPYDUBJKC-UHFFFAOYSA-N
MW468.44 g/mol
LogP4.17
Rot. Bonds4

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

benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate (PubChem CID 21366360) has the molecular formula C24H19F3N4O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate
PubChem CID21366360
Molecular FormulaC24H19F3N4O3
Molecular Weight468.44 g/mol
Exact Mass468.14
IUPAC Namebenzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate
SMILESCN1C(=O)C(NC(=O)OCc2ccccc2)N=C(c2ccc(C(F)(F)F)cn2)c2ccccc21
InChIInChI=1S/C24H19F3N4O3/c1-31-19-10-6-5-9-17(19)20(18-12-11-16(13-28-18)24(25,26)27)29-21(22(31)32)30-23(33)34-14-15-7-3-2-4-8-15/h2-13,21H,14H2,1H3,(H,30,33)
InChIKeyZTNJDTPYDUBJKC-UHFFFAOYSA-N
XLogP4.17
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate?
The IUPAC name of benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate (CID 21366360) is benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate is CN1C(=O)C(NC(=O)OCc2ccccc2)N=C(c2ccc(C(F)(F)F)cn2)c2ccccc21.
What is the InChIKey of benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate?
The InChIKey is ZTNJDTPYDUBJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3/c1-31-19-10-6-5-9-17(19)20(18-12-11-16(13-28-18)24(25,26)27)29-21(22(31)32)30-23(33)34-14-15-7-3-2-4-8-15/h2-13,21H,14H2,1H3,(H,30,33).
What are the key properties of benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate?
benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate has a molecular weight of 468.44 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 21366360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).