FWISFNXZGPDHQC-UHFFFAOYSA-N

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

C₃₄H₄₅ClF₃N₃O₄S — CID 158161701

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

IUPAC1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]propan-1-ol;piperidin-4-ylmethanol

SMILESCOc1ccc2ncc(Cl)c(C(O)CCC3(CO)CCN(CCSc4cccc(C(F)(F)F)c4)CC3)c2c1.OCC1CCNCC1

InChIInChI=1S/C28H32ClF3N2O3S.C6H13NO/c1-37-20-5-6-24-22(16-20)26(23(29)17-33-24)25(36)7-8-27(18-35)9-11-34(12-10-27)13-14-38-21-4-2-3-19(15-21)28(30,31)32;8-5-6-1-3-7-4-2-6/h2-6,15-17,25,35-36H,7-14,18H2,1H3;6-8H,1-5H2

InChIKeyFWISFNXZGPDHQC-UHFFFAOYSA-N

MW684.27 g/mol

LogP6.57

Rot. Bonds11

About FWISFNXZGPDHQC-UHFFFAOYSA-N

FWISFNXZGPDHQC-UHFFFAOYSA-N (PubChem CID 158161701) has the molecular formula C₃₄H₄₅ClF₃N₃O₄S and a molecular weight of 684.27 g/mol. Its IUPAC name is 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]propan-1-ol;piperidin-4-ylmethanol.

Molecular Properties

Compound Name	FWISFNXZGPDHQC-UHFFFAOYSA-N
PubChem CID	158161701
Molecular Formula	C₃₄H₄₅ClF₃N₃O₄S
Molecular Weight	684.27 g/mol
Exact Mass	683.28
IUPAC Name	1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]propan-1-ol;piperidin-4-ylmethanol
SMILES	COc1ccc2ncc(Cl)c(C(O)CCC3(CO)CCN(CCSc4cccc(C(F)(F)F)c4)CC3)c2c1.OCC1CCNCC1
InChI	InChI=1S/C28H32ClF3N2O3S.C6H13NO/c1-37-20-5-6-24-22(16-20)26(23(29)17-33-24)25(36)7-8-27(18-35)9-11-34(12-10-27)13-14-38-21-4-2-3-19(15-21)28(30,31)32;8-5-6-1-3-7-4-2-6/h2-6,15-17,25,35-36H,7-14,18H2,1H3;6-8H,1-5H2
InChIKey	FWISFNXZGPDHQC-UHFFFAOYSA-N
XLogP	6.57
TPSA	98.08 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.27
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of FWISFNXZGPDHQC-UHFFFAOYSA-N (CID 158161701) is 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]propan-1-ol;piperidin-4-ylmethanol.

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

The canonical SMILES for FWISFNXZGPDHQC-UHFFFAOYSA-N is COc1ccc2ncc(Cl)c(C(O)CCC3(CO)CCN(CCSc4cccc(C(F)(F)F)c4)CC3)c2c1.OCC1CCNCC1.

What is the InChIKey of FWISFNXZGPDHQC-UHFFFAOYSA-N?

The InChIKey is FWISFNXZGPDHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N2O3S.C6H13NO/c1-37-20-5-6-24-22(16-20)26(23(29)17-33-24)25(36)7-8-27(18-35)9-11-34(12-10-27)13-14-38-21-4-2-3-19(15-21)28(30,31)32;8-5-6-1-3-7-4-2-6/h2-6,15-17,25,35-36H,7-14,18H2,1H3;6-8H,1-5H2.

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

FWISFNXZGPDHQC-UHFFFAOYSA-N has a molecular weight of 684.27 g/mol, XLogP of 6.57, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for FWISFNXZGPDHQC-UHFFFAOYSA-N is sourced from PubChem (CID 158161701), 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 158161701 — identifiers, structure, computed properties (public domain)

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