2-[(2S,4R)-1-[(1R)-4-methyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

C25H29F6N3O2 — CID 46231695

IUPAC2-[(2S,4R)-1-[(1R)-4-methyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)CC[C@H](c1ncc(C(F)(F)F)cn1)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H29F6N3O2/c1-15(2)3-8-20(23-32-13-19(14-33-23)25(29,30)31)34-10-9-16(12-22(35)36)11-21(34)17-4-6-18(7-5-17)24(26,27)28/h4-7,13-16,20-21H,3,8-12H2,1-2H3,(H,35,36)/t16-,20-,21+/m1/s1
InChIKeyWDQIDLLGHLCCGM-HBGVWJBISA-N
MW517.51 g/mol
LogP6.92
Rot. Bonds8

About 2-[(2S,4R)-1-[(1R)-4-methyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

2-[(2S,4R)-1-[(1R)-4-methyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 46231695) has the molecular formula C25H29F6N3O2 and a molecular weight of 517.51 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[(1R)-4-methyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-[(1R)-4-methyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID46231695
Molecular FormulaC25H29F6N3O2
Molecular Weight517.51 g/mol
Exact Mass517.22
IUPAC Name2-[(2S,4R)-1-[(1R)-4-methyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)CC[C@H](c1ncc(C(F)(F)F)cn1)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H29F6N3O2/c1-15(2)3-8-20(23-32-13-19(14-33-23)25(29,30)31)34-10-9-16(12-22(35)36)11-21(34)17-4-6-18(7-5-17)24(26,27)28/h4-7,13-16,20-21H,3,8-12H2,1-2H3,(H,35,36)/t16-,20-,21+/m1/s1
InChIKeyWDQIDLLGHLCCGM-HBGVWJBISA-N
XLogP6.92
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[(1R)-4-methyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(2S,4R)-1-[(1R)-4-methyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 46231695) is 2-[(2S,4R)-1-[(1R)-4-methyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R)-1-[(1R)-4-methyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R)-1-[(1R)-4-methyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is CC(C)CC[C@H](c1ncc(C(F)(F)F)cn1)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(2S,4R)-1-[(1R)-4-methyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is WDQIDLLGHLCCGM-HBGVWJBISA-N. The full InChI is InChI=1S/C25H29F6N3O2/c1-15(2)3-8-20(23-32-13-19(14-33-23)25(29,30)31)34-10-9-16(12-22(35)36)11-21(34)17-4-6-18(7-5-17)24(26,27)28/h4-7,13-16,20-21H,3,8-12H2,1-2H3,(H,35,36)/t16-,20-,21+/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[(1R)-4-methyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
2-[(2S,4R)-1-[(1R)-4-methyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 517.51 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-[(1R)-4-methyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 46231695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).