4-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide

C22H20F3N3O4S — CID 118045045

IUPAC4-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-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](CO)[C@@H](O)C2)c(-c2cncs2)c1
InChIInChI=1S/C22H20F3N3O4S/c23-22(24,25)32-16-4-2-15(3-5-16)27-21(31)13-1-6-18(17(7-13)20-8-26-12-33-20)28-9-14(11-29)19(30)10-28/h1-8,12,14,19,29-30H,9-11H2,(H,27,31)/t14-,19+/m1/s1
InChIKeyCCKMXRXKSDWCNL-KUHUBIRLSA-N
MW479.48 g/mol
LogP3.75
Rot. Bonds6

About 4-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide

4-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 118045045) has the molecular formula C22H20F3N3O4S and a molecular weight of 479.48 g/mol. Its IUPAC name is 4-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID118045045
Molecular FormulaC22H20F3N3O4S
Molecular Weight479.48 g/mol
Exact Mass479.11
IUPAC Name4-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-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](CO)[C@@H](O)C2)c(-c2cncs2)c1
InChIInChI=1S/C22H20F3N3O4S/c23-22(24,25)32-16-4-2-15(3-5-16)27-21(31)13-1-6-18(17(7-13)20-8-26-12-33-20)28-9-14(11-29)19(30)10-28/h1-8,12,14,19,29-30H,9-11H2,(H,27,31)/t14-,19+/m1/s1
InChIKeyCCKMXRXKSDWCNL-KUHUBIRLSA-N
XLogP3.75
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 4-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 118045045) is 4-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 4-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 4-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-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](CO)[C@@H](O)C2)c(-c2cncs2)c1.
What is the InChIKey of 4-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is CCKMXRXKSDWCNL-KUHUBIRLSA-N. The full InChI is InChI=1S/C22H20F3N3O4S/c23-22(24,25)32-16-4-2-15(3-5-16)27-21(31)13-1-6-18(17(7-13)20-8-26-12-33-20)28-9-14(11-29)19(30)10-28/h1-8,12,14,19,29-30H,9-11H2,(H,27,31)/t14-,19+/m1/s1.
What are the key properties of 4-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
4-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 479.48 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 118045045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).