2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C20H21F6N3O2S — CID 10435316

IUPAC2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1sc(CCN2CCCC2)nc1C(F)(F)F)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H21F6N3O2S/c1-12(13-5-4-6-14(11-13)31-20(24,25)26)27-18(30)16-17(19(21,22)23)28-15(32-16)7-10-29-8-2-3-9-29/h4-6,11-12H,2-3,7-10H2,1H3,(H,27,30)
InChIKeyPYHXNUQFZVGFOE-UHFFFAOYSA-N
MW481.46 g/mol
LogP5.19
Rot. Bonds7

About 2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 10435316) has the molecular formula C20H21F6N3O2S and a molecular weight of 481.46 g/mol. Its IUPAC name is 2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID10435316
Molecular FormulaC20H21F6N3O2S
Molecular Weight481.46 g/mol
Exact Mass481.13
IUPAC Name2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1sc(CCN2CCCC2)nc1C(F)(F)F)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H21F6N3O2S/c1-12(13-5-4-6-14(11-13)31-20(24,25)26)27-18(30)16-17(19(21,22)23)28-15(32-16)7-10-29-8-2-3-9-29/h4-6,11-12H,2-3,7-10H2,1H3,(H,27,30)
InChIKeyPYHXNUQFZVGFOE-UHFFFAOYSA-N
XLogP5.19
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.46
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 10435316) is 2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is CC(NC(=O)c1sc(CCN2CCCC2)nc1C(F)(F)F)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is PYHXNUQFZVGFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6N3O2S/c1-12(13-5-4-6-14(11-13)31-20(24,25)26)27-18(30)16-17(19(21,22)23)28-15(32-16)7-10-29-8-2-3-9-29/h4-6,11-12H,2-3,7-10H2,1H3,(H,27,30).
What are the key properties of 2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 481.46 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 10435316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).