3-(5-methyl-1,3-thiazol-2-yl)-5-(2-oxopyrrolidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

C22H20F3N5O2S — CID 175246403

IUPAC3-(5-methyl-1,3-thiazol-2-yl)-5-(2-oxopyrrolidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESCc1cnc(-c2cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)cc(N3CCCC3=O)c2)s1
InChIInChI=1S/C22H20F3N5O2S/c1-12-9-26-20(33-12)15-6-14(7-17(8-15)30-5-3-4-18(30)31)19(32)29-13(2)16-10-27-21(28-11-16)22(23,24)25/h6-11,13H,3-5H2,1-2H3,(H,29,32)/t13-/m1/s1
InChIKeyKMXYBGMKBLINFJ-CYBMUJFWSA-N
MW475.50 g/mol
LogP4.55
Rot. Bonds5

About 3-(5-methyl-1,3-thiazol-2-yl)-5-(2-oxopyrrolidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

3-(5-methyl-1,3-thiazol-2-yl)-5-(2-oxopyrrolidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 175246403) has the molecular formula C22H20F3N5O2S and a molecular weight of 475.50 g/mol. Its IUPAC name is 3-(5-methyl-1,3-thiazol-2-yl)-5-(2-oxopyrrolidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-(5-methyl-1,3-thiazol-2-yl)-5-(2-oxopyrrolidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
PubChem CID175246403
Molecular FormulaC22H20F3N5O2S
Molecular Weight475.50 g/mol
Exact Mass475.13
IUPAC Name3-(5-methyl-1,3-thiazol-2-yl)-5-(2-oxopyrrolidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESCc1cnc(-c2cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)cc(N3CCCC3=O)c2)s1
InChIInChI=1S/C22H20F3N5O2S/c1-12-9-26-20(33-12)15-6-14(7-17(8-15)30-5-3-4-18(30)31)19(32)29-13(2)16-10-27-21(28-11-16)22(23,24)25/h6-11,13H,3-5H2,1-2H3,(H,29,32)/t13-/m1/s1
InChIKeyKMXYBGMKBLINFJ-CYBMUJFWSA-N
XLogP4.55
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-5-(2-oxopyrrolidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-5-(2-oxopyrrolidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 175246403) is 3-(5-methyl-1,3-thiazol-2-yl)-5-(2-oxopyrrolidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.
What is the SMILES notation for 3-(5-methyl-1,3-thiazol-2-yl)-5-(2-oxopyrrolidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The canonical SMILES for 3-(5-methyl-1,3-thiazol-2-yl)-5-(2-oxopyrrolidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is Cc1cnc(-c2cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)cc(N3CCCC3=O)c2)s1.
What is the InChIKey of 3-(5-methyl-1,3-thiazol-2-yl)-5-(2-oxopyrrolidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is KMXYBGMKBLINFJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20F3N5O2S/c1-12-9-26-20(33-12)15-6-14(7-17(8-15)30-5-3-4-18(30)31)19(32)29-13(2)16-10-27-21(28-11-16)22(23,24)25/h6-11,13H,3-5H2,1-2H3,(H,29,32)/t13-/m1/s1.
What are the key properties of 3-(5-methyl-1,3-thiazol-2-yl)-5-(2-oxopyrrolidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
3-(5-methyl-1,3-thiazol-2-yl)-5-(2-oxopyrrolidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 475.50 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3-thiazol-2-yl)-5-(2-oxopyrrolidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 175246403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).