[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

C23H22ClF3N4O — CID 24597447

About [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 24597447) has the molecular formula C23H22ClF3N4O and a molecular weight of 462.90 g/mol. Its IUPAC name is [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

• Compound Name: [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
• PubChem CID: 24597447
• Molecular Formula: C23H22ClF3N4O
• Molecular Weight: 462.90 g/mol
• Exact Mass: 462.14
• IUPAC Name: [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
• SMILES: O=C(C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCc2[nH]c3ccccc3c2C1
• InChI: InChI=1S/C23H22ClF3N4O/c24-18-11-15(23(25,26)27)12-28-21(18)30-8-5-14(6-9-30)22(32)31-10-7-20-17(13-31)16-3-1-2-4-19(16)29-20/h1-4,11-12,14,29H,5-10,13H2
• InChIKey: WKNLNRLODKQFNL-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.90
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?

The IUPAC name of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 24597447) is [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

What is the SMILES notation for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?

The canonical SMILES for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is O=C(C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCc2[nH]c3ccccc3c2C1.

What is the InChIKey of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?

The InChIKey is WKNLNRLODKQFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O/c24-18-11-15(23(25,26)27)12-28-21(18)30-8-5-14(6-9-30)22(32)31-10-7-20-17(13-31)16-3-1-2-4-19(16)29-20/h1-4,11-12,14,29H,5-10,13H2.

What are the key properties of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?

[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 462.90 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 24597447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).