(2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

C21H18F3N3OS — CID 154636963

IUPAC(2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)N1CCC[C@H]1c1ncc(-c2ccccc2)s1
InChIInChI=1S/C21H18F3N3OS/c22-21(23,24)15-9-4-5-10-16(15)26-20(28)27-12-6-11-17(27)19-25-13-18(29-19)14-7-2-1-3-8-14/h1-5,7-10,13,17H,6,11-12H2,(H,26,28)/t17-/m0/s1
InChIKeyKVBPUOWCERKYRT-KRWDZBQOSA-N
MW417.46 g/mol
LogP6.20
Rot. Bonds3

About (2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

(2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 154636963) has the molecular formula C21H18F3N3OS and a molecular weight of 417.46 g/mol. Its IUPAC name is (2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID154636963
Molecular FormulaC21H18F3N3OS
Molecular Weight417.46 g/mol
Exact Mass417.11
IUPAC Name(2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)N1CCC[C@H]1c1ncc(-c2ccccc2)s1
InChIInChI=1S/C21H18F3N3OS/c22-21(23,24)15-9-4-5-10-16(15)26-20(28)27-12-6-11-17(27)19-25-13-18(29-19)14-7-2-1-3-8-14/h1-5,7-10,13,17H,6,11-12H2,(H,26,28)/t17-/m0/s1
InChIKeyKVBPUOWCERKYRT-KRWDZBQOSA-N
XLogP6.20
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (CID 154636963) is (2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is O=C(Nc1ccccc1C(F)(F)F)N1CCC[C@H]1c1ncc(-c2ccccc2)s1.
What is the InChIKey of (2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is KVBPUOWCERKYRT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18F3N3OS/c22-21(23,24)15-9-4-5-10-16(15)26-20(28)27-12-6-11-17(27)19-25-13-18(29-19)14-7-2-1-3-8-14/h1-5,7-10,13,17H,6,11-12H2,(H,26,28)/t17-/m0/s1.
What are the key properties of (2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
(2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 417.46 g/mol, XLogP of 6.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 154636963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).