(4S)-5-[2-[4-bromo-3-(trifluoromethyl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C19H17BrF3N3O2 — CID 41390590

IUPAC(4S)-5-[2-[4-bromo-3-(trifluoromethyl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)CNc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C19H17BrF3N3O2/c1-11-8-17(27)25-15-4-2-3-5-16(15)26(11)18(28)10-24-12-6-7-14(20)13(9-12)19(21,22)23/h2-7,9,11,24H,8,10H2,1H3,(H,25,27)/t11-/m0/s1
InChIKeyVQNSIPGZUANHHD-NSHDSACASA-N
MW456.26 g/mol
LogP4.64
Rot. Bonds3

About (4S)-5-[2-[4-bromo-3-(trifluoromethyl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4S)-5-[2-[4-bromo-3-(trifluoromethyl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 41390590) has the molecular formula C19H17BrF3N3O2 and a molecular weight of 456.26 g/mol. Its IUPAC name is (4S)-5-[2-[4-bromo-3-(trifluoromethyl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-5-[2-[4-bromo-3-(trifluoromethyl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID41390590
Molecular FormulaC19H17BrF3N3O2
Molecular Weight456.26 g/mol
Exact Mass455.05
IUPAC Name(4S)-5-[2-[4-bromo-3-(trifluoromethyl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)CNc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C19H17BrF3N3O2/c1-11-8-17(27)25-15-4-2-3-5-16(15)26(11)18(28)10-24-12-6-7-14(20)13(9-12)19(21,22)23/h2-7,9,11,24H,8,10H2,1H3,(H,25,27)/t11-/m0/s1
InChIKeyVQNSIPGZUANHHD-NSHDSACASA-N
XLogP4.64
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.26
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-[4-bromo-3-(trifluoromethyl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-5-[2-[4-bromo-3-(trifluoromethyl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 41390590) is (4S)-5-[2-[4-bromo-3-(trifluoromethyl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4S)-5-[2-[4-bromo-3-(trifluoromethyl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-5-[2-[4-bromo-3-(trifluoromethyl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CNc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of (4S)-5-[2-[4-bromo-3-(trifluoromethyl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is VQNSIPGZUANHHD-NSHDSACASA-N. The full InChI is InChI=1S/C19H17BrF3N3O2/c1-11-8-17(27)25-15-4-2-3-5-16(15)26(11)18(28)10-24-12-6-7-14(20)13(9-12)19(21,22)23/h2-7,9,11,24H,8,10H2,1H3,(H,25,27)/t11-/m0/s1.
What are the key properties of (4S)-5-[2-[4-bromo-3-(trifluoromethyl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4S)-5-[2-[4-bromo-3-(trifluoromethyl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 456.26 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[2-[4-bromo-3-(trifluoromethyl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 41390590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).