5-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate

C25H29F3N4O3 — CID 40777146

IUPAC5-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)cc([C@H]2C[NH+]3CC[C@H]2C[C@@H]3CNC(=O)CCCC(=O)[O-])n1
InChIInChI=1S/C25H29F3N4O3/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)3-2-4-24(34)35/h5-8,12,17,19-20H,2-4,9-11,13-14H2,1H3,(H,29,33)(H,34,35)/t17-,19+,20-/m0/s1
InChIKeyWEMVPNGCNNVIKZ-SXLOBPIMSA-N
MW490.53 g/mol
LogP1.27
Rot. Bonds8

About 5-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate

5-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate (PubChem CID 40777146) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is 5-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate.

Molecular Properties

Compound Name5-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate
PubChem CID40777146
Molecular FormulaC25H29F3N4O3
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC Name5-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)cc([C@H]2C[NH+]3CC[C@H]2C[C@@H]3CNC(=O)CCCC(=O)[O-])n1
InChIInChI=1S/C25H29F3N4O3/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)3-2-4-24(34)35/h5-8,12,17,19-20H,2-4,9-11,13-14H2,1H3,(H,29,33)(H,34,35)/t17-,19+,20-/m0/s1
InChIKeyWEMVPNGCNNVIKZ-SXLOBPIMSA-N
XLogP1.27
TPSA99.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate?
The IUPAC name of 5-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate (CID 40777146) is 5-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate.
What is the SMILES notation for 5-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate?
The canonical SMILES for 5-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate is Cc1nc(-c2ccc(C(F)(F)F)cc2)cc([C@H]2C[NH+]3CC[C@H]2C[C@@H]3CNC(=O)CCCC(=O)[O-])n1.
What is the InChIKey of 5-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate?
The InChIKey is WEMVPNGCNNVIKZ-SXLOBPIMSA-N. The full InChI is InChI=1S/C25H29F3N4O3/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)3-2-4-24(34)35/h5-8,12,17,19-20H,2-4,9-11,13-14H2,1H3,(H,29,33)(H,34,35)/t17-,19+,20-/m0/s1.
What are the key properties of 5-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate?
5-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate has a molecular weight of 490.53 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate is sourced from PubChem (CID 40777146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).