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

C20H21F6N3O2S — CID 10005411

IUPAC2-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1sc(C(O)CN2CCCC2)nc1C(F)(F)F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F6N3O2S/c1-11(12-5-4-6-13(9-12)19(21,22)23)27-17(31)15-16(20(24,25)26)28-18(32-15)14(30)10-29-7-2-3-8-29/h4-6,9,11,14,30H,2-3,7-8,10H2,1H3,(H,27,31)
InChIKeyNYWQOPXNCKJLNA-UHFFFAOYSA-N
MW481.46 g/mol
LogP4.80
Rot. Bonds6

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

2-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 10005411) has the molecular formula C20H21F6N3O2S and a molecular weight of 481.46 g/mol. Its IUPAC name is 2-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID10005411
Molecular FormulaC20H21F6N3O2S
Molecular Weight481.46 g/mol
Exact Mass481.13
IUPAC Name2-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1sc(C(O)CN2CCCC2)nc1C(F)(F)F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F6N3O2S/c1-11(12-5-4-6-13(9-12)19(21,22)23)27-17(31)15-16(20(24,25)26)28-18(32-15)14(30)10-29-7-2-3-8-29/h4-6,9,11,14,30H,2-3,7-8,10H2,1H3,(H,27,31)
InChIKeyNYWQOPXNCKJLNA-UHFFFAOYSA-N
XLogP4.80
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide (CID 10005411) is 2-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1sc(C(O)CN2CCCC2)nc1C(F)(F)F)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is NYWQOPXNCKJLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6N3O2S/c1-11(12-5-4-6-13(9-12)19(21,22)23)27-17(31)15-16(20(24,25)26)28-18(32-15)14(30)10-29-7-2-3-8-29/h4-6,9,11,14,30H,2-3,7-8,10H2,1H3,(H,27,31).
What are the key properties of 2-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide?
2-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 481.46 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 10005411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).