N-[2-(2-chlorophenyl)ethyl]-2-[(2-methylpiperidin-1-yl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-4H-1,3-benzodiazepin-4-amine

C30H31ClF3N5 — CID 143106433

About N-[2-(2-chlorophenyl)ethyl]-2-[(2-methylpiperidin-1-yl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-4H-1,3-benzodiazepin-4-amine

N-[2-(2-chlorophenyl)ethyl]-2-[(2-methylpiperidin-1-yl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-4H-1,3-benzodiazepin-4-amine (PubChem CID 143106433) has the molecular formula C30H31ClF3N5 and a molecular weight of 554.06 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-2-[(2-methylpiperidin-1-yl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-4H-1,3-benzodiazepin-4-amine.

Molecular Properties

• Compound Name: N-[2-(2-chlorophenyl)ethyl]-2-[(2-methylpiperidin-1-yl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-4H-1,3-benzodiazepin-4-amine
• PubChem CID: 143106433
• Molecular Formula: C30H31ClF3N5
• Molecular Weight: 554.06 g/mol
• Exact Mass: 553.22
• IUPAC Name: N-[2-(2-chlorophenyl)ethyl]-2-[(2-methylpiperidin-1-yl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-4H-1,3-benzodiazepin-4-amine
• SMILES: CC1CCCCN1CC1=NC(NCCc2ccccc2Cl)C=c2ccc(-c3ncccc3C(F)(F)F)cc2=N1
• InChI: InChI=1S/C30H31ClF3N5/c1-20-7-4-5-16-39(20)19-28-37-26-17-23(29-24(30(32,33)34)9-6-14-36-29)12-11-22(26)18-27(38-28)35-15-13-21-8-2-3-10-25(21)31/h2-3,6,8-12,14,17-18,20,27,35H,4-5,7,13,15-16,19H2,1H3
• InChIKey: RQIABCQLSVCAOE-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 52.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.06
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-[(2-methylpiperidin-1-yl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-4H-1,3-benzodiazepin-4-amine?

The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-[(2-methylpiperidin-1-yl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-4H-1,3-benzodiazepin-4-amine (CID 143106433) is N-[2-(2-chlorophenyl)ethyl]-2-[(2-methylpiperidin-1-yl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-4H-1,3-benzodiazepin-4-amine.

What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-2-[(2-methylpiperidin-1-yl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-4H-1,3-benzodiazepin-4-amine?

The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-2-[(2-methylpiperidin-1-yl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-4H-1,3-benzodiazepin-4-amine is CC1CCCCN1CC1=NC(NCCc2ccccc2Cl)C=c2ccc(-c3ncccc3C(F)(F)F)cc2=N1.

What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-2-[(2-methylpiperidin-1-yl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-4H-1,3-benzodiazepin-4-amine?

The InChIKey is RQIABCQLSVCAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF3N5/c1-20-7-4-5-16-39(20)19-28-37-26-17-23(29-24(30(32,33)34)9-6-14-36-29)12-11-22(26)18-27(38-28)35-15-13-21-8-2-3-10-25(21)31/h2-3,6,8-12,14,17-18,20,27,35H,4-5,7,13,15-16,19H2,1H3.

What are the key properties of N-[2-(2-chlorophenyl)ethyl]-2-[(2-methylpiperidin-1-yl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-4H-1,3-benzodiazepin-4-amine?

N-[2-(2-chlorophenyl)ethyl]-2-[(2-methylpiperidin-1-yl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-4H-1,3-benzodiazepin-4-amine has a molecular weight of 554.06 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-chlorophenyl)ethyl]-2-[(2-methylpiperidin-1-yl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-4H-1,3-benzodiazepin-4-amine is sourced from PubChem (CID 143106433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).