(4S)-5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C22H23F3N4O3 — CID 30136480

About (4S)-5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4S)-5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 30136480) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is (4S)-5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (4S)-5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• PubChem CID: 30136480
• Molecular Formula: C22H23F3N4O3
• Molecular Weight: 448.45 g/mol
• Exact Mass: 448.17
• IUPAC Name: (4S)-5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• SMILES: O=C1C[C@@H](C(F)(F)F)N(C(=O)CN2CCN(c3ccc(O)cc3)CC2)c2ccccc2N1
• InChI: InChI=1S/C22H23F3N4O3/c23-22(24,25)19-13-20(31)26-17-3-1-2-4-18(17)29(19)21(32)14-27-9-11-28(12-10-27)15-5-7-16(30)8-6-15/h1-8,19,30H,9-14H2,(H,26,31)/t19-/m0/s1
• InChIKey: RNUJTPAADSQWHL-IBGZPJMESA-N
• XLogP: 2.82
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.45
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The IUPAC name of (4S)-5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 30136480) is (4S)-5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

What is the SMILES notation for (4S)-5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The canonical SMILES for (4S)-5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is O=C1C[C@@H](C(F)(F)F)N(C(=O)CN2CCN(c3ccc(O)cc3)CC2)c2ccccc2N1.

What is the InChIKey of (4S)-5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The InChIKey is RNUJTPAADSQWHL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23F3N4O3/c23-22(24,25)19-13-20(31)26-17-3-1-2-4-18(17)29(19)21(32)14-27-9-11-28(12-10-27)15-5-7-16(30)8-6-15/h1-8,19,30H,9-14H2,(H,26,31)/t19-/m0/s1.

What are the key properties of (4S)-5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

(4S)-5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 448.45 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 30136480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).