3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

C25H26F3N5O3S — CID 121397215

IUPAC3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESCC(=O)N1CCC(Oc2cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)cc(-c3ncc(C)s3)c2)CC1
InChIInChI=1S/C25H26F3N5O3S/c1-14-11-29-23(37-14)18-8-17(9-21(10-18)36-20-4-6-33(7-5-20)16(3)34)22(35)32-15(2)19-12-30-24(31-13-19)25(26,27)28/h8-13,15,20H,4-7H2,1-3H3,(H,32,35)/t15-/m1/s1
InChIKeyISMQQTCWBNBFKY-OAHLLOKOSA-N
MW533.58 g/mol
LogP4.81
Rot. Bonds6

About 3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 121397215) has the molecular formula C25H26F3N5O3S and a molecular weight of 533.58 g/mol. Its IUPAC name is 3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
PubChem CID121397215
Molecular FormulaC25H26F3N5O3S
Molecular Weight533.58 g/mol
Exact Mass533.17
IUPAC Name3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESCC(=O)N1CCC(Oc2cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)cc(-c3ncc(C)s3)c2)CC1
InChIInChI=1S/C25H26F3N5O3S/c1-14-11-29-23(37-14)18-8-17(9-21(10-18)36-20-4-6-33(7-5-20)16(3)34)22(35)32-15(2)19-12-30-24(31-13-19)25(26,27)28/h8-13,15,20H,4-7H2,1-3H3,(H,32,35)/t15-/m1/s1
InChIKeyISMQQTCWBNBFKY-OAHLLOKOSA-N
XLogP4.81
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-acetylpiperidin-4-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-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 121397215) is 3-(1-acetylpiperidin-4-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-(1-acetylpiperidin-4-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-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is CC(=O)N1CCC(Oc2cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)cc(-c3ncc(C)s3)c2)CC1.
What is the InChIKey of 3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is ISMQQTCWBNBFKY-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H26F3N5O3S/c1-14-11-29-23(37-14)18-8-17(9-21(10-18)36-20-4-6-33(7-5-20)16(3)34)22(35)32-15(2)19-12-30-24(31-13-19)25(26,27)28/h8-13,15,20H,4-7H2,1-3H3,(H,32,35)/t15-/m1/s1.
What are the key properties of 3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
3-(1-acetylpiperidin-4-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 533.58 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetylpiperidin-4-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 121397215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).