2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate

C26H29F6N2O2- — CID 172675810

IUPAC2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESCC(C)CC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H30F6N2O2/c1-16(2)3-9-21(19-6-10-23(33-15-19)26(30,31)32)34-12-11-17(14-24(35)36)13-22(34)18-4-7-20(8-5-18)25(27,28)29/h4-8,10,15-17,21-22H,3,9,11-14H2,1-2H3,(H,35,36)/p-1/t17-,21-,22+/m1/s1
InChIKeyJPYSCTNQOYSJRQ-YHYVQYDKSA-M
MW515.52 g/mol
LogP6.19
Rot. Bonds8

About 2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate

2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (PubChem CID 172675810) has the molecular formula C26H29F6N2O2- and a molecular weight of 515.52 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Name2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
PubChem CID172675810
Molecular FormulaC26H29F6N2O2-
Molecular Weight515.52 g/mol
Exact Mass515.21
IUPAC Name2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESCC(C)CC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H30F6N2O2/c1-16(2)3-9-21(19-6-10-23(33-15-19)26(30,31)32)34-12-11-17(14-24(35)36)13-22(34)18-4-7-20(8-5-18)25(27,28)29/h4-8,10,15-17,21-22H,3,9,11-14H2,1-2H3,(H,35,36)/p-1/t17-,21-,22+/m1/s1
InChIKeyJPYSCTNQOYSJRQ-YHYVQYDKSA-M
XLogP6.19
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.52
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4R)-1-[(1R)-4-methyl-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 162582413
2-[1-[1-(4-formylphenyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 87447698
2-[(4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 89105416
3-[(4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-prop-2-enylphenyl)piperidin-4-yl]prop-1-en-2-ol
CID 89105449
2-[(2S,4R)-1-[(1R)-3-triethylsilyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59274668
2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]piperidin-4-yl]acetic acid
CID 70924559
2-[(2S,4S)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperidin-4-yl]acetic acid
CID 91569361
2-[(2S,4R)-1-[4-methyl-1-(4-methylphenyl)pentyl]-2-(4-methylphenyl)piperidin-4-yl]acetic acid
CID 70326679
2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201231
2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetonitrile
CID 70924492
2-[1-[3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 11592055
2-[(2S,4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate
CID 86618004

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The IUPAC name of 2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (CID 172675810) is 2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.
What is the SMILES notation for 2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The canonical SMILES for 2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is CC(C)CC[C@H](c1ccc(C(F)(F)F)nc1)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-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The InChIKey is JPYSCTNQOYSJRQ-YHYVQYDKSA-M. The full InChI is InChI=1S/C26H30F6N2O2/c1-16(2)3-9-21(19-6-10-23(33-15-19)26(30,31)32)34-12-11-17(14-24(35)36)13-22(34)18-4-7-20(8-5-18)25(27,28)29/h4-8,10,15-17,21-22H,3,9,11-14H2,1-2H3,(H,35,36)/p-1/t17-,21-,22+/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate has a molecular weight of 515.52 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 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-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 172675810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).