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

C23H24F3N5O2S — CID 121397181

IUPAC3-[(3S)-1-methylpyrrolidin-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESCc1cnc(-c2cc(O[C@H]3CCN(C)C3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C23H24F3N5O2S/c1-13-9-27-21(34-13)16-6-15(7-19(8-16)33-18-4-5-31(3)12-18)20(32)30-14(2)17-10-28-22(29-11-17)23(24,25)26/h6-11,14,18H,4-5,12H2,1-3H3,(H,30,32)/t14-,18+/m1/s1
InChIKeyRNHSPVKPEXJLAD-KDOFPFPSSA-N
MW491.54 g/mol
LogP4.50
Rot. Bonds6

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

3-[(3S)-1-methylpyrrolidin-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 121397181) has the molecular formula C23H24F3N5O2S and a molecular weight of 491.54 g/mol. Its IUPAC name is 3-[(3S)-1-methylpyrrolidin-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-[(3S)-1-methylpyrrolidin-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
PubChem CID121397181
Molecular FormulaC23H24F3N5O2S
Molecular Weight491.54 g/mol
Exact Mass491.16
IUPAC Name3-[(3S)-1-methylpyrrolidin-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESCc1cnc(-c2cc(O[C@H]3CCN(C)C3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C23H24F3N5O2S/c1-13-9-27-21(34-13)16-6-15(7-19(8-16)33-18-4-5-31(3)12-18)20(32)30-14(2)17-10-28-22(29-11-17)23(24,25)26/h6-11,14,18H,4-5,12H2,1-3H3,(H,30,32)/t14-,18+/m1/s1
InChIKeyRNHSPVKPEXJLAD-KDOFPFPSSA-N
XLogP4.50
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(3S)-1-methylpyrrolidin-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-methylpyrrolidin-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The IUPAC name of 3-[(3S)-1-methylpyrrolidin-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 121397181) is 3-[(3S)-1-methylpyrrolidin-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.
What is the SMILES notation for 3-[(3S)-1-methylpyrrolidin-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The canonical SMILES for 3-[(3S)-1-methylpyrrolidin-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is Cc1cnc(-c2cc(O[C@H]3CCN(C)C3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1.
What is the InChIKey of 3-[(3S)-1-methylpyrrolidin-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is RNHSPVKPEXJLAD-KDOFPFPSSA-N. The full InChI is InChI=1S/C23H24F3N5O2S/c1-13-9-27-21(34-13)16-6-15(7-19(8-16)33-18-4-5-31(3)12-18)20(32)30-14(2)17-10-28-22(29-11-17)23(24,25)26/h6-11,14,18H,4-5,12H2,1-3H3,(H,30,32)/t14-,18+/m1/s1.
What are the key properties of 3-[(3S)-1-methylpyrrolidin-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
3-[(3S)-1-methylpyrrolidin-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 491.54 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-methylpyrrolidin-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 121397181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).