NWMCMHAECLLDRQ-UHFFFAOYSA-N

C₂₉H₂₆F₃N₃O₃S₂ — CID 151271555

About NWMCMHAECLLDRQ-UHFFFAOYSA-N

NWMCMHAECLLDRQ-UHFFFAOYSA-N (PubChem CID 151271555) has the molecular formula C₂₉H₂₆F₃N₃O₃S₂ and a molecular weight of 585.67 g/mol. Its IUPAC name is N-[2-sulfanyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: NWMCMHAECLLDRQ-UHFFFAOYSA-N
• PubChem CID: 151271555
• Molecular Formula: C₂₉H₂₆F₃N₃O₃S₂
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.14
• IUPAC Name: N-[2-sulfanyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• SMILES: O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(S)c1)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C29H26F3N3O3S2/c30-29(31,32)23-9-6-19(7-10-23)17-20-12-15-35(16-13-20)28(36)22-8-11-24(25(39)18-22)34-40(37,38)26-5-1-3-21-4-2-14-33-27(21)26/h1-11,14,18,20,34,39H,12-13,15-17H2
• InChIKey: NWMCMHAECLLDRQ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 79.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of NWMCMHAECLLDRQ-UHFFFAOYSA-N?

The IUPAC name of NWMCMHAECLLDRQ-UHFFFAOYSA-N (CID 151271555) is N-[2-sulfanyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

What is the SMILES notation for NWMCMHAECLLDRQ-UHFFFAOYSA-N?

The canonical SMILES for NWMCMHAECLLDRQ-UHFFFAOYSA-N is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(S)c1)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1.

What is the InChIKey of NWMCMHAECLLDRQ-UHFFFAOYSA-N?

The InChIKey is NWMCMHAECLLDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O3S2/c30-29(31,32)23-9-6-19(7-10-23)17-20-12-15-35(16-13-20)28(36)22-8-11-24(25(39)18-22)34-40(37,38)26-5-1-3-21-4-2-14-33-27(21)26/h1-11,14,18,20,34,39H,12-13,15-17H2.

What are the key properties of NWMCMHAECLLDRQ-UHFFFAOYSA-N?

NWMCMHAECLLDRQ-UHFFFAOYSA-N has a molecular weight of 585.67 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for NWMCMHAECLLDRQ-UHFFFAOYSA-N is sourced from PubChem (CID 151271555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151271555 — identifiers, structure, computed properties (public domain)

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