XYMKDIDOFBQGRN-UHFFFAOYSA-N

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

C₂₇H₁₉F₄N₃OS — CID 90094799

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

IUPAC4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethyl)phenol

SMILESCc1cc(-c2ncc(NCc3ccc(O)c(C(F)(F)F)c3)cc2-c2ccc3ncsc3c2)ccc1F

InChIInChI=1S/C27H19F4N3OS/c1-15-8-18(3-5-22(15)28)26-20(17-4-6-23-25(10-17)36-14-34-23)11-19(13-33-26)32-12-16-2-7-24(35)21(9-16)27(29,30)31/h2-11,13-14,32,35H,12H2,1H3

InChIKeyXYMKDIDOFBQGRN-UHFFFAOYSA-N

MW509.53 g/mol

LogP7.81

Rot. Bonds5

About XYMKDIDOFBQGRN-UHFFFAOYSA-N

XYMKDIDOFBQGRN-UHFFFAOYSA-N (PubChem CID 90094799) has the molecular formula C₂₇H₁₉F₄N₃OS and a molecular weight of 509.53 g/mol. Its IUPAC name is 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Name	XYMKDIDOFBQGRN-UHFFFAOYSA-N
PubChem CID	90094799
Molecular Formula	C₂₇H₁₉F₄N₃OS
Molecular Weight	509.53 g/mol
Exact Mass	509.12
IUPAC Name	4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethyl)phenol
SMILES	Cc1cc(-c2ncc(NCc3ccc(O)c(C(F)(F)F)c3)cc2-c2ccc3ncsc3c2)ccc1F
InChI	InChI=1S/C27H19F4N3OS/c1-15-8-18(3-5-22(15)28)26-20(17-4-6-23-25(10-17)36-14-34-23)11-19(13-33-26)32-12-16-2-7-24(35)21(9-16)27(29,30)31/h2-11,13-14,32,35H,12H2,1H3
InChIKey	XYMKDIDOFBQGRN-UHFFFAOYSA-N
XLogP	7.81
TPSA	58.04 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of XYMKDIDOFBQGRN-UHFFFAOYSA-N (CID 90094799) is 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-(trifluoromethyl)phenol.

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

The canonical SMILES for XYMKDIDOFBQGRN-UHFFFAOYSA-N is Cc1cc(-c2ncc(NCc3ccc(O)c(C(F)(F)F)c3)cc2-c2ccc3ncsc3c2)ccc1F.

What is the InChIKey of XYMKDIDOFBQGRN-UHFFFAOYSA-N?

The InChIKey is XYMKDIDOFBQGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F4N3OS/c1-15-8-18(3-5-22(15)28)26-20(17-4-6-23-25(10-17)36-14-34-23)11-19(13-33-26)32-12-16-2-7-24(35)21(9-16)27(29,30)31/h2-11,13-14,32,35H,12H2,1H3.

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

XYMKDIDOFBQGRN-UHFFFAOYSA-N has a molecular weight of 509.53 g/mol, XLogP of 7.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for XYMKDIDOFBQGRN-UHFFFAOYSA-N is sourced from PubChem (CID 90094799), 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 90094799 — identifiers, structure, computed properties (public domain)

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