(2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

C21H18F3N3OS — CID 154636970

IUPAC(2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCC[C@H]1c1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H18F3N3OS/c22-21(23,24)15-8-10-16(11-9-15)25-20(28)27-12-4-7-18(27)19-26-17(13-29-19)14-5-2-1-3-6-14/h1-3,5-6,8-11,13,18H,4,7,12H2,(H,25,28)/t18-/m0/s1
InChIKeyIZTHFXXDKFANHC-SFHVURJKSA-N
MW417.46 g/mol
LogP6.20
Rot. Bonds3

About (2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

(2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 154636970) has the molecular formula C21H18F3N3OS and a molecular weight of 417.46 g/mol. Its IUPAC name is (2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID154636970
Molecular FormulaC21H18F3N3OS
Molecular Weight417.46 g/mol
Exact Mass417.11
IUPAC Name(2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCC[C@H]1c1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H18F3N3OS/c22-21(23,24)15-8-10-16(11-9-15)25-20(28)27-12-4-7-18(27)19-26-17(13-29-19)14-5-2-1-3-6-14/h1-3,5-6,8-11,13,18H,4,7,12H2,(H,25,28)/t18-/m0/s1
InChIKeyIZTHFXXDKFANHC-SFHVURJKSA-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-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (CID 154636970) is (2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC[C@H]1c1nc(-c2ccccc2)cs1.
What is the InChIKey of (2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is IZTHFXXDKFANHC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18F3N3OS/c22-21(23,24)15-8-10-16(11-9-15)25-20(28)27-12-4-7-18(27)19-26-17(13-29-19)14-5-2-1-3-6-14/h1-3,5-6,8-11,13,18H,4,7,12H2,(H,25,28)/t18-/m0/s1.
What are the key properties of (2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
(2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(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-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 154636970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).