IVWIEMWSYMAYPO-QHCPKHFHSA-N

Name: IVWIEMWSYMAYPO-QHCPKHFHSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₈H₃₁F₃N₄O₅S — CID 126556431

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazole-5-carboxamide

SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(C(=O)N2CCC(C(F)(F)F)CC2)n3C2CC2)cc1

InChIInChI=1S/C28H31F3N4O5S/c1-2-41(39,40)21-8-3-17(4-9-21)23(16-36)33-26(37)18-5-10-24-22(15-18)32-25(35(24)20-6-7-20)27(38)34-13-11-19(12-14-34)28(29,30)31/h3-5,8-10,15,19-20,23,36H,2,6-7,11-14,16H2,1H3,(H,33,37)/t23-/m0/s1

InChIKeyIVWIEMWSYMAYPO-QHCPKHFHSA-N

MW592.64 g/mol

LogP4.04

Rot. Bonds8

About IVWIEMWSYMAYPO-QHCPKHFHSA-N

IVWIEMWSYMAYPO-QHCPKHFHSA-N (PubChem CID 126556431) has the molecular formula C₂₈H₃₁F₃N₄O₅S and a molecular weight of 592.64 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name	IVWIEMWSYMAYPO-QHCPKHFHSA-N
PubChem CID	126556431
Molecular Formula	C₂₈H₃₁F₃N₄O₅S
Molecular Weight	592.64 g/mol
Exact Mass	592.20
IUPAC Name	1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazole-5-carboxamide
SMILES	CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(C(=O)N2CCC(C(F)(F)F)CC2)n3C2CC2)cc1
InChI	InChI=1S/C28H31F3N4O5S/c1-2-41(39,40)21-8-3-17(4-9-21)23(16-36)33-26(37)18-5-10-24-22(15-18)32-25(35(24)20-6-7-20)27(38)34-13-11-19(12-14-34)28(29,30)31/h3-5,8-10,15,19-20,23,36H,2,6-7,11-14,16H2,1H3,(H,33,37)/t23-/m0/s1
InChIKey	IVWIEMWSYMAYPO-QHCPKHFHSA-N
XLogP	4.04
TPSA	121.60 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of IVWIEMWSYMAYPO-QHCPKHFHSA-N?

The IUPAC name of IVWIEMWSYMAYPO-QHCPKHFHSA-N (CID 126556431) is 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazole-5-carboxamide.

What is the SMILES notation for IVWIEMWSYMAYPO-QHCPKHFHSA-N?

The canonical SMILES for IVWIEMWSYMAYPO-QHCPKHFHSA-N is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(C(=O)N2CCC(C(F)(F)F)CC2)n3C2CC2)cc1.

What is the InChIKey of IVWIEMWSYMAYPO-QHCPKHFHSA-N?

The InChIKey is IVWIEMWSYMAYPO-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H31F3N4O5S/c1-2-41(39,40)21-8-3-17(4-9-21)23(16-36)33-26(37)18-5-10-24-22(15-18)32-25(35(24)20-6-7-20)27(38)34-13-11-19(12-14-34)28(29,30)31/h3-5,8-10,15,19-20,23,36H,2,6-7,11-14,16H2,1H3,(H,33,37)/t23-/m0/s1.

What are the key properties of IVWIEMWSYMAYPO-QHCPKHFHSA-N?

IVWIEMWSYMAYPO-QHCPKHFHSA-N has a molecular weight of 592.64 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for IVWIEMWSYMAYPO-QHCPKHFHSA-N is sourced from PubChem (CID 126556431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 126556431 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.