3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

C26H28F3N5O3S — CID 121397140

IUPAC3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESCc1cnc(-c2cc(OC3C4COCC3CN(C)C4)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C26H28F3N5O3S/c1-14-7-30-24(38-14)17-4-16(23(35)33-15(2)18-8-31-25(32-9-18)26(27,28)29)5-21(6-17)37-22-19-10-34(3)11-20(22)13-36-12-19/h4-9,15,19-20,22H,10-13H2,1-3H3,(H,33,35)/t15-,19?,20?,22?/m1/s1
InChIKeyUOQSAFNLRPUQCS-DSXPMEPHSA-N
MW547.60 g/mol
LogP4.37
Rot. Bonds6

About 3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 121397140) has the molecular formula C26H28F3N5O3S and a molecular weight of 547.60 g/mol. Its IUPAC name is 3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
PubChem CID121397140
Molecular FormulaC26H28F3N5O3S
Molecular Weight547.60 g/mol
Exact Mass547.19
IUPAC Name3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESCc1cnc(-c2cc(OC3C4COCC3CN(C)C4)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C26H28F3N5O3S/c1-14-7-30-24(38-14)17-4-16(23(35)33-15(2)18-8-31-25(32-9-18)26(27,28)29)5-21(6-17)37-22-19-10-34(3)11-20(22)13-36-12-19/h4-9,15,19-20,22H,10-13H2,1-3H3,(H,33,35)/t15-,19?,20?,22?/m1/s1
InChIKeyUOQSAFNLRPUQCS-DSXPMEPHSA-N
XLogP4.37
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.60
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-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-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 121397140) is 3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-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-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-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-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is Cc1cnc(-c2cc(OC3C4COCC3CN(C)C4)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1.
What is the InChIKey of 3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is UOQSAFNLRPUQCS-DSXPMEPHSA-N. The full InChI is InChI=1S/C26H28F3N5O3S/c1-14-7-30-24(38-14)17-4-16(23(35)33-15(2)18-8-31-25(32-9-18)26(27,28)29)5-21(6-17)37-22-19-10-34(3)11-20(22)13-36-12-19/h4-9,15,19-20,22H,10-13H2,1-3H3,(H,33,35)/t15-,19?,20?,22?/m1/s1.
What are the key properties of 3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-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 547.60 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-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 121397140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).