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

C21H18F3N3O3S — CID 118045093

IUPAC4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(N2CC[C@@H](O)C2)c(-c2cncs2)c1
InChIInChI=1S/C21H18F3N3O3S/c22-21(23,24)30-16-4-2-14(3-5-16)26-20(29)13-1-6-18(27-8-7-15(28)11-27)17(9-13)19-10-25-12-31-19/h1-6,9-10,12,15,28H,7-8,11H2,(H,26,29)/t15-/m1/s1
InChIKeyZSQFAKOJYJNADS-OAHLLOKOSA-N
MW449.45 g/mol
LogP4.53
Rot. Bonds5

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

4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 118045093) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID118045093
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC Name4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(N2CC[C@@H](O)C2)c(-c2cncs2)c1
InChIInChI=1S/C21H18F3N3O3S/c22-21(23,24)30-16-4-2-14(3-5-16)26-20(29)13-1-6-18(27-8-7-15(28)11-27)17(9-13)19-10-25-12-31-19/h1-6,9-10,12,15,28H,7-8,11H2,(H,26,29)/t15-/m1/s1
InChIKeyZSQFAKOJYJNADS-OAHLLOKOSA-N
XLogP4.53
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 118045093) is 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(N2CC[C@@H](O)C2)c(-c2cncs2)c1.
What is the InChIKey of 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is ZSQFAKOJYJNADS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c22-21(23,24)30-16-4-2-14(3-5-16)26-20(29)13-1-6-18(27-8-7-15(28)11-27)17(9-13)19-10-25-12-31-19/h1-6,9-10,12,15,28H,7-8,11H2,(H,26,29)/t15-/m1/s1.
What are the key properties of 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 449.45 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 118045093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).