methyl (2S)-2-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]pentanoate

C27H28F9NO2 — CID 87681108

IUPACmethyl (2S)-2-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]pentanoate
SMILESCCC[C@H](C(=O)OC)[C@H]1CCN(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)[C@@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C27H28F9NO2/c1-3-4-21(24(38)39-2)17-11-12-37(23(14-17)16-5-7-19(8-6-16)25(28,29)30)15-18-13-20(26(31,32)33)9-10-22(18)27(34,35)36/h5-10,13,17,21,23H,3-4,11-12,14-15H2,1-2H3/t17-,21-,23+/m0/s1
InChIKeyUDZAFNUOQMRERV-JWNTYJGQSA-N
MW569.51 g/mol
LogP8.29
Rot. Bonds7

About methyl (2S)-2-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]pentanoate

methyl (2S)-2-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]pentanoate (PubChem CID 87681108) has the molecular formula C27H28F9NO2 and a molecular weight of 569.51 g/mol. Its IUPAC name is methyl (2S)-2-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]pentanoate
PubChem CID87681108
Molecular FormulaC27H28F9NO2
Molecular Weight569.51 g/mol
Exact Mass569.20
IUPAC Namemethyl (2S)-2-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]pentanoate
SMILESCCC[C@H](C(=O)OC)[C@H]1CCN(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)[C@@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C27H28F9NO2/c1-3-4-21(24(38)39-2)17-11-12-37(23(14-17)16-5-7-19(8-6-16)25(28,29)30)15-18-13-20(26(31,32)33)9-10-22(18)27(34,35)36/h5-10,13,17,21,23H,3-4,11-12,14-15H2,1-2H3/t17-,21-,23+/m0/s1
InChIKeyUDZAFNUOQMRERV-JWNTYJGQSA-N
XLogP8.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.51
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(2S,4R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate
CID 91259900
3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
CID 76697329
methyl 2-[(3S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate
CID 162552661
2-[(2S,4R)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
CID 87678219
2-[(2S,4R)-1-[[2-propyl-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
CID 87678459
1-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-3-diazopropan-2-one
CID 86761036
2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetic acid
CID 76697366
2-[(5R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid
CID 143215690
2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
CID 87448368
2-methylbutane;methyl 2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetate
CID 143215711
2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 143215726
2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butanoic acid
CID 87679123

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]pentanoate?
The IUPAC name of methyl (2S)-2-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]pentanoate (CID 87681108) is methyl (2S)-2-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]pentanoate.
What is the SMILES notation for methyl (2S)-2-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]pentanoate?
The canonical SMILES for methyl (2S)-2-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]pentanoate is CCC[C@H](C(=O)OC)[C@H]1CCN(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)[C@@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of methyl (2S)-2-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]pentanoate?
The InChIKey is UDZAFNUOQMRERV-JWNTYJGQSA-N. The full InChI is InChI=1S/C27H28F9NO2/c1-3-4-21(24(38)39-2)17-11-12-37(23(14-17)16-5-7-19(8-6-16)25(28,29)30)15-18-13-20(26(31,32)33)9-10-22(18)27(34,35)36/h5-10,13,17,21,23H,3-4,11-12,14-15H2,1-2H3/t17-,21-,23+/m0/s1.
What are the key properties of methyl (2S)-2-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]pentanoate?
methyl (2S)-2-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]pentanoate has a molecular weight of 569.51 g/mol, XLogP of 8.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]pentanoate is sourced from PubChem (CID 87681108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).