2,2-dimethyl-N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propanamide

C25H31F3N4O — CID 40777161

IUPAC2,2-dimethyl-N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propanamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)C(C)(C)C)n1
InChIInChI=1S/C25H31F3N4O/c1-15-30-21(16-5-7-18(8-6-16)25(26,27)28)12-22(31-15)20-14-32-10-9-17(20)11-19(32)13-29-23(33)24(2,3)4/h5-8,12,17,19-20H,9-11,13-14H2,1-4H3,(H,29,33)/t17-,19+,20-/m0/s1
InChIKeyQSTSXXHFESHPAO-SXLOBPIMSA-N
MW460.54 g/mol
LogP4.81
Rot. Bonds4

About 2,2-dimethyl-N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propanamide

2,2-dimethyl-N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propanamide (PubChem CID 40777161) has the molecular formula C25H31F3N4O and a molecular weight of 460.54 g/mol. Its IUPAC name is 2,2-dimethyl-N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propanamide
PubChem CID40777161
Molecular FormulaC25H31F3N4O
Molecular Weight460.54 g/mol
Exact Mass460.24
IUPAC Name2,2-dimethyl-N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propanamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)C(C)(C)C)n1
InChIInChI=1S/C25H31F3N4O/c1-15-30-21(16-5-7-18(8-6-16)25(26,27)28)12-22(31-15)20-14-32-10-9-17(20)11-19(32)13-29-23(33)24(2,3)4/h5-8,12,17,19-20H,9-11,13-14H2,1-4H3,(H,29,33)/t17-,19+,20-/m0/s1
InChIKeyQSTSXXHFESHPAO-SXLOBPIMSA-N
XLogP4.81
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propanamide (CID 40777161) is 2,2-dimethyl-N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propanamide is Cc1nc(-c2ccc(C(F)(F)F)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)C(C)(C)C)n1.
What is the InChIKey of 2,2-dimethyl-N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propanamide?
The InChIKey is QSTSXXHFESHPAO-SXLOBPIMSA-N. The full InChI is InChI=1S/C25H31F3N4O/c1-15-30-21(16-5-7-18(8-6-16)25(26,27)28)12-22(31-15)20-14-32-10-9-17(20)11-19(32)13-29-23(33)24(2,3)4/h5-8,12,17,19-20H,9-11,13-14H2,1-4H3,(H,29,33)/t17-,19+,20-/m0/s1.
What are the key properties of 2,2-dimethyl-N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propanamide?
2,2-dimethyl-N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propanamide has a molecular weight of 460.54 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propanamide is sourced from PubChem (CID 40777161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).