2-[(2S,4R)-1-[[2-propyl-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid

C26H29F6NO2 — CID 87678459

IUPAC2-[(2S,4R)-1-[[2-propyl-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
SMILESCCCc1ccc(C(F)(F)F)cc1CN1CC[C@@H](C(C)C(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H29F6NO2/c1-3-4-17-5-10-22(26(30,31)32)13-20(17)15-33-12-11-19(16(2)24(34)35)14-23(33)18-6-8-21(9-7-18)25(27,28)29/h5-10,13,16,19,23H,3-4,11-12,14-15H2,1-2H3,(H,34,35)/t16?,19-,23+/m1/s1
InChIKeyRYVCZKWBJALWKZ-LXOFRAJOSA-N
MW501.51 g/mol
LogP7.35
Rot. Bonds7

About 2-[(2S,4R)-1-[[2-propyl-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid

2-[(2S,4R)-1-[[2-propyl-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid (PubChem CID 87678459) has the molecular formula C26H29F6NO2 and a molecular weight of 501.51 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[[2-propyl-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-[[2-propyl-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
PubChem CID87678459
Molecular FormulaC26H29F6NO2
Molecular Weight501.51 g/mol
Exact Mass501.21
IUPAC Name2-[(2S,4R)-1-[[2-propyl-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
SMILESCCCc1ccc(C(F)(F)F)cc1CN1CC[C@@H](C(C)C(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H29F6NO2/c1-3-4-17-5-10-22(26(30,31)32)13-20(17)15-33-12-11-19(16(2)24(34)35)14-23(33)18-6-8-21(9-7-18)25(27,28)29/h5-10,13,16,19,23H,3-4,11-12,14-15H2,1-2H3,(H,34,35)/t16?,19-,23+/m1/s1
InChIKeyRYVCZKWBJALWKZ-LXOFRAJOSA-N
XLogP7.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2S,4R)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
CID 87678219
methyl (2S)-2-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]pentanoate
CID 87681108
3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
CID 76697329
(2R,4S)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 140522657
methyl 3-[(2S,4R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate
CID 91259900
2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 143215726
2-methylbutane;2-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 143215767
2-[2-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
CID 76697399
2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
CID 87448368
2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetic acid
CID 76697366
1-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-3-diazopropan-2-one
CID 86761036
2-methylbutane;methyl 2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetate
CID 143215711

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[[2-propyl-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 2-[(2S,4R)-1-[[2-propyl-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid (CID 87678459) is 2-[(2S,4R)-1-[[2-propyl-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 2-[(2S,4R)-1-[[2-propyl-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 2-[(2S,4R)-1-[[2-propyl-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid is CCCc1ccc(C(F)(F)F)cc1CN1CC[C@@H](C(C)C(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(2S,4R)-1-[[2-propyl-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid?
The InChIKey is RYVCZKWBJALWKZ-LXOFRAJOSA-N. The full InChI is InChI=1S/C26H29F6NO2/c1-3-4-17-5-10-22(26(30,31)32)13-20(17)15-33-12-11-19(16(2)24(34)35)14-23(33)18-6-8-21(9-7-18)25(27,28)29/h5-10,13,16,19,23H,3-4,11-12,14-15H2,1-2H3,(H,34,35)/t16?,19-,23+/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[[2-propyl-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid?
2-[(2S,4R)-1-[[2-propyl-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid has a molecular weight of 501.51 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-[[2-propyl-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 87678459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).