4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide

C21H18F3N3O4S — CID 118044804

IUPAC4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(N2C[C@H](O)[C@@H](O)C2)c(-c2cncs2)c1
InChIInChI=1S/C21H18F3N3O4S/c22-21(23,24)31-14-4-2-13(3-5-14)26-20(30)12-1-6-16(27-9-17(28)18(29)10-27)15(7-12)19-8-25-11-32-19/h1-8,11,17-18,28-29H,9-10H2,(H,26,30)/t17-,18-/m0/s1
InChIKeyOICYLIAFHLPMRD-ROUUACIJSA-N
MW465.45 g/mol
LogP3.50
Rot. Bonds5

About 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide

4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 118044804) has the molecular formula C21H18F3N3O4S and a molecular weight of 465.45 g/mol. Its IUPAC name is 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID118044804
Molecular FormulaC21H18F3N3O4S
Molecular Weight465.45 g/mol
Exact Mass465.10
IUPAC Name4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(N2C[C@H](O)[C@@H](O)C2)c(-c2cncs2)c1
InChIInChI=1S/C21H18F3N3O4S/c22-21(23,24)31-14-4-2-13(3-5-14)26-20(30)12-1-6-16(27-9-17(28)18(29)10-27)15(7-12)19-8-25-11-32-19/h1-8,11,17-18,28-29H,9-10H2,(H,26,30)/t17-,18-/m0/s1
InChIKeyOICYLIAFHLPMRD-ROUUACIJSA-N
XLogP3.50
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 118044804) is 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(N2C[C@H](O)[C@@H](O)C2)c(-c2cncs2)c1.
What is the InChIKey of 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is OICYLIAFHLPMRD-ROUUACIJSA-N. The full InChI is InChI=1S/C21H18F3N3O4S/c22-21(23,24)31-14-4-2-13(3-5-14)26-20(30)12-1-6-16(27-9-17(28)18(29)10-27)15(7-12)19-8-25-11-32-19/h1-8,11,17-18,28-29H,9-10H2,(H,26,30)/t17-,18-/m0/s1.
What are the key properties of 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 465.45 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 118044804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).