3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide

C24H24F3N3O4S — CID 121397137

IUPAC3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide
SMILESCc1cnc(-c2cc(OC[C@@H]3COCCO3)cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C24H24F3N3O4S/c1-14-10-29-23(35-14)18-7-17(8-19(9-18)34-13-20-12-32-5-6-33-20)22(31)30-15(2)16-3-4-21(28-11-16)24(25,26)27/h3-4,7-11,15,20H,5-6,12-13H2,1-2H3,(H,30,31)/t15-,20+/m1/s1
InChIKeyLZEBVIBIWJOALL-QRWLVFNGSA-N
MW507.53 g/mol
LogP4.82
Rot. Bonds7

About 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide

3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide (PubChem CID 121397137) has the molecular formula C24H24F3N3O4S and a molecular weight of 507.53 g/mol. Its IUPAC name is 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide.

Molecular Properties

Compound Name3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide
PubChem CID121397137
Molecular FormulaC24H24F3N3O4S
Molecular Weight507.53 g/mol
Exact Mass507.14
IUPAC Name3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide
SMILESCc1cnc(-c2cc(OC[C@@H]3COCCO3)cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C24H24F3N3O4S/c1-14-10-29-23(35-14)18-7-17(8-19(9-18)34-13-20-12-32-5-6-33-20)22(31)30-15(2)16-3-4-21(28-11-16)24(25,26)27/h3-4,7-11,15,20H,5-6,12-13H2,1-2H3,(H,30,31)/t15-,20+/m1/s1
InChIKeyLZEBVIBIWJOALL-QRWLVFNGSA-N
XLogP4.82
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide?
The IUPAC name of 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide (CID 121397137) is 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide.
What is the SMILES notation for 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide?
The canonical SMILES for 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide is Cc1cnc(-c2cc(OC[C@@H]3COCCO3)cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nc3)c2)s1.
What is the InChIKey of 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide?
The InChIKey is LZEBVIBIWJOALL-QRWLVFNGSA-N. The full InChI is InChI=1S/C24H24F3N3O4S/c1-14-10-29-23(35-14)18-7-17(8-19(9-18)34-13-20-12-32-5-6-33-20)22(31)30-15(2)16-3-4-21(28-11-16)24(25,26)27/h3-4,7-11,15,20H,5-6,12-13H2,1-2H3,(H,30,31)/t15-,20+/m1/s1.
What are the key properties of 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide?
3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide has a molecular weight of 507.53 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide is sourced from PubChem (CID 121397137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).