(4R)-4-methyl-5-[2-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C19H19F3N4O2 — CID 31882121

IUPAC(4R)-4-methyl-5-[2-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H19F3N4O2/c1-12-9-17(27)24-14-5-3-4-6-15(14)26(12)18(28)11-25(2)16-8-7-13(10-23-16)19(20,21)22/h3-8,10,12H,9,11H2,1-2H3,(H,24,27)/t12-/m1/s1
InChIKeyLSIFORHXDXITHC-GFCCVEGCSA-N
MW392.38 g/mol
LogP3.30
Rot. Bonds3

About (4R)-4-methyl-5-[2-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4R)-4-methyl-5-[2-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 31882121) has the molecular formula C19H19F3N4O2 and a molecular weight of 392.38 g/mol. Its IUPAC name is (4R)-4-methyl-5-[2-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-4-methyl-5-[2-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID31882121
Molecular FormulaC19H19F3N4O2
Molecular Weight392.38 g/mol
Exact Mass392.15
IUPAC Name(4R)-4-methyl-5-[2-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H19F3N4O2/c1-12-9-17(27)24-14-5-3-4-6-15(14)26(12)18(28)11-25(2)16-8-7-13(10-23-16)19(20,21)22/h3-8,10,12H,9,11H2,1-2H3,(H,24,27)/t12-/m1/s1
InChIKeyLSIFORHXDXITHC-GFCCVEGCSA-N
XLogP3.30
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-5-[2-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-4-methyl-5-[2-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 31882121) is (4R)-4-methyl-5-[2-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-4-methyl-5-[2-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-4-methyl-5-[2-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of (4R)-4-methyl-5-[2-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is LSIFORHXDXITHC-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19F3N4O2/c1-12-9-17(27)24-14-5-3-4-6-15(14)26(12)18(28)11-25(2)16-8-7-13(10-23-16)19(20,21)22/h3-8,10,12H,9,11H2,1-2H3,(H,24,27)/t12-/m1/s1.
What are the key properties of (4R)-4-methyl-5-[2-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4R)-4-methyl-5-[2-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 392.38 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-5-[2-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 31882121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).