N-[4-(3-hydroxypropyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide

C21H20F3N3O2S — CID 25121745

IUPACN-[4-(3-hydroxypropyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide
SMILESO=C(Nc1nc(CCCO)cs1)c1ccc(CNc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H20F3N3O2S/c22-21(23,24)17-5-1-2-6-18(17)25-12-14-7-9-15(10-8-14)19(29)27-20-26-16(13-30-20)4-3-11-28/h1-2,5-10,13,25,28H,3-4,11-12H2,(H,26,27,29)
InChIKeyRLLOXIRPCGZAHM-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.95
Rot. Bonds8

About N-[4-(3-hydroxypropyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide

N-[4-(3-hydroxypropyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide (PubChem CID 25121745) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is N-[4-(3-hydroxypropyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide.

Molecular Properties

Compound NameN-[4-(3-hydroxypropyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide
PubChem CID25121745
Molecular FormulaC21H20F3N3O2S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC NameN-[4-(3-hydroxypropyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide
SMILESO=C(Nc1nc(CCCO)cs1)c1ccc(CNc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H20F3N3O2S/c22-21(23,24)17-5-1-2-6-18(17)25-12-14-7-9-15(10-8-14)19(29)27-20-26-16(13-30-20)4-3-11-28/h1-2,5-10,13,25,28H,3-4,11-12H2,(H,26,27,29)
InChIKeyRLLOXIRPCGZAHM-UHFFFAOYSA-N
XLogP4.95
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-hydroxypropyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide?
The IUPAC name of N-[4-(3-hydroxypropyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide (CID 25121745) is N-[4-(3-hydroxypropyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide.
What is the SMILES notation for N-[4-(3-hydroxypropyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide?
The canonical SMILES for N-[4-(3-hydroxypropyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide is O=C(Nc1nc(CCCO)cs1)c1ccc(CNc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of N-[4-(3-hydroxypropyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide?
The InChIKey is RLLOXIRPCGZAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2S/c22-21(23,24)17-5-1-2-6-18(17)25-12-14-7-9-15(10-8-14)19(29)27-20-26-16(13-30-20)4-3-11-28/h1-2,5-10,13,25,28H,3-4,11-12H2,(H,26,27,29).
What are the key properties of N-[4-(3-hydroxypropyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide?
N-[4-(3-hydroxypropyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide has a molecular weight of 435.47 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-hydroxypropyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide is sourced from PubChem (CID 25121745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).