2-[(2S,4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate

C30H37F3NO2- — CID 86618004

IUPAC2-[(2S,4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate
SMILESC=CCc1ccc([C@@H](CCC(C)C)N2CC[C@@H](C(C)C(=O)[O-])C[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H38F3NO2/c1-5-6-22-8-10-23(11-9-22)27(16-7-20(2)3)34-18-17-25(21(4)29(35)36)19-28(34)24-12-14-26(15-13-24)30(31,32)33/h5,8-15,20-21,25,27-28H,1,6-7,16-19H2,2-4H3,(H,35,36)/p-1/t21?,25-,27-,28+/m1/s1
InChIKeyXLHQXRYJUZFHEE-NCTBNLPSSA-M
MW500.63 g/mol
LogP6.75
Rot. Bonds10

About 2-[(2S,4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate

2-[(2S,4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate (PubChem CID 86618004) has the molecular formula C30H37F3NO2- and a molecular weight of 500.63 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate.

Molecular Properties

Compound Name2-[(2S,4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate
PubChem CID86618004
Molecular FormulaC30H37F3NO2-
Molecular Weight500.63 g/mol
Exact Mass500.28
IUPAC Name2-[(2S,4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate
SMILESC=CCc1ccc([C@@H](CCC(C)C)N2CC[C@@H](C(C)C(=O)[O-])C[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H38F3NO2/c1-5-6-22-8-10-23(11-9-22)27(16-7-20(2)3)34-18-17-25(21(4)29(35)36)19-28(34)24-12-14-26(15-13-24)30(31,32)33/h5,8-15,20-21,25,27-28H,1,6-7,16-19H2,2-4H3,(H,35,36)/p-1/t21?,25-,27-,28+/m1/s1
InChIKeyXLHQXRYJUZFHEE-NCTBNLPSSA-M
XLogP6.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-[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-(1,1,2,2,2-pentafluoroethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 162582413
2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 172675810
2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butanoic acid
CID 87679123
2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetonitrile
CID 70924492
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-[(1R)-3-triethylsilyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59274668
2-[1-[3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 11592055
2-[(2S,4R)-1-[4-methyl-1-(4-methylphenyl)pentyl]-2-(4-methylphenyl)piperidin-4-yl]acetic acid
CID 70326679

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate?
The IUPAC name of 2-[(2S,4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate (CID 86618004) is 2-[(2S,4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate.
What is the SMILES notation for 2-[(2S,4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate?
The canonical SMILES for 2-[(2S,4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate is C=CCc1ccc([C@@H](CCC(C)C)N2CC[C@@H](C(C)C(=O)[O-])C[C@H]2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[(2S,4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate?
The InChIKey is XLHQXRYJUZFHEE-NCTBNLPSSA-M. The full InChI is InChI=1S/C30H38F3NO2/c1-5-6-22-8-10-23(11-9-22)27(16-7-20(2)3)34-18-17-25(21(4)29(35)36)19-28(34)24-12-14-26(15-13-24)30(31,32)33/h5,8-15,20-21,25,27-28H,1,6-7,16-19H2,2-4H3,(H,35,36)/p-1/t21?,25-,27-,28+/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate?
2-[(2S,4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate has a molecular weight of 500.63 g/mol, XLogP of 6.75, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate is sourced from PubChem (CID 86618004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).