1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one

C23H24ClF3N4O — CID 46680246

About 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one (PubChem CID 46680246) has the molecular formula C23H24ClF3N4O and a molecular weight of 464.92 g/mol. Its IUPAC name is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one
• PubChem CID: 46680246
• Molecular Formula: C23H24ClF3N4O
• Molecular Weight: 464.92 g/mol
• Exact Mass: 464.16
• IUPAC Name: 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one
• SMILES: O=C(CCCc1c[nH]c2ccccc12)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
• InChI: InChI=1S/C23H24ClF3N4O/c24-19-13-17(23(25,26)27)15-29-22(19)31-10-4-9-30(11-12-31)21(32)8-3-5-16-14-28-20-7-2-1-6-18(16)20/h1-2,6-7,13-15,28H,3-5,8-12H2
• InChIKey: RMYCDSGSDNZAGZ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.92
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one?

The IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one (CID 46680246) is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one.

What is the SMILES notation for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one?

The canonical SMILES for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one is O=C(CCCc1c[nH]c2ccccc12)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1.

What is the InChIKey of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one?

The InChIKey is RMYCDSGSDNZAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N4O/c24-19-13-17(23(25,26)27)15-29-22(19)31-10-4-9-30(11-12-31)21(32)8-3-5-16-14-28-20-7-2-1-6-18(16)20/h1-2,6-7,13-15,28H,3-5,8-12H2.

What are the key properties of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one?

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one has a molecular weight of 464.92 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 46680246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).