methyl 2-[(2S,4R)-1-[(S)-[(2S)-oxolan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate

C27H29F6NO3 — CID 140539512

IUPACmethyl 2-[(2S,4R)-1-[(S)-[(2S)-oxolan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESCOC(=O)C[C@@H]1CCN([C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]2CCCO2)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C27H29F6NO3/c1-36-24(35)16-17-12-13-34(22(15-17)18-4-8-20(9-5-18)26(28,29)30)25(23-3-2-14-37-23)19-6-10-21(11-7-19)27(31,32)33/h4-11,17,22-23,25H,2-3,12-16H2,1H3/t17-,22+,23+,25+/m1/s1
InChIKeyKFZHOBHLULVZPM-UTAGYXNQSA-N
MW529.52 g/mol
LogP6.96
Rot. Bonds6

About methyl 2-[(2S,4R)-1-[(S)-[(2S)-oxolan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate

methyl 2-[(2S,4R)-1-[(S)-[(2S)-oxolan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (PubChem CID 140539512) has the molecular formula C27H29F6NO3 and a molecular weight of 529.52 g/mol. Its IUPAC name is methyl 2-[(2S,4R)-1-[(S)-[(2S)-oxolan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4R)-1-[(S)-[(2S)-oxolan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
PubChem CID140539512
Molecular FormulaC27H29F6NO3
Molecular Weight529.52 g/mol
Exact Mass529.21
IUPAC Namemethyl 2-[(2S,4R)-1-[(S)-[(2S)-oxolan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESCOC(=O)C[C@@H]1CCN([C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]2CCCO2)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C27H29F6NO3/c1-36-24(35)16-17-12-13-34(22(15-17)18-4-8-20(9-5-18)26(28,29)30)25(23-3-2-14-37-23)19-6-10-21(11-7-19)27(31,32)33/h4-11,17,22-23,25H,2-3,12-16H2,1H3/t17-,22+,23+,25+/m1/s1
InChIKeyKFZHOBHLULVZPM-UTAGYXNQSA-N
XLogP6.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R,4S)-3,3-difluoro-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 24964342
2-[(2S,4R)-1-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201219
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 8-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-, ethyl ester, (1R,2S,3S,5S)-
CID 57398645
2-[(2R,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 71458821
2-[(2S,4R)-1-[(1S)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 71462341
Methyl 2-exo-(8-benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)acetate
CID 91800925
1-alpha-H,5-alpha-H-Tropan-2-alpha-ol, diphenylfluoroacetate (ester), (+)-
CID 3071154
[(2R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-fluoro-2,2-diphenylacetate
CID 44294907
methyl 3-{(3S*,4R*)-4-(4-morpholinyl)-1-[3-(trifluoromethyl)benzyl]-3-piperidinyl}propanoate
CID 29209032
methyl 3-[(3S*,4R*)-1-(2,6-difluorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]propanoate
CID 30852454
2-[1-(4-Methyl-1-phenylpentyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 11525164
2-[2-[4-(Trifluoromethyl)phenyl]-1-[1-[4-(trifluoromethyl)phenyl]but-3-enyl]piperidin-4-yl]acetic acid
CID 11540333

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4R)-1-[(S)-[(2S)-oxolan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[(2S,4R)-1-[(S)-[(2S)-oxolan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (CID 140539512) is methyl 2-[(2S,4R)-1-[(S)-[(2S)-oxolan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4R)-1-[(S)-[(2S)-oxolan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4R)-1-[(S)-[(2S)-oxolan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is COC(=O)C[C@@H]1CCN([C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]2CCCO2)[C@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of methyl 2-[(2S,4R)-1-[(S)-[(2S)-oxolan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The InChIKey is KFZHOBHLULVZPM-UTAGYXNQSA-N. The full InChI is InChI=1S/C27H29F6NO3/c1-36-24(35)16-17-12-13-34(22(15-17)18-4-8-20(9-5-18)26(28,29)30)25(23-3-2-14-37-23)19-6-10-21(11-7-19)27(31,32)33/h4-11,17,22-23,25H,2-3,12-16H2,1H3/t17-,22+,23+,25+/m1/s1.
What are the key properties of methyl 2-[(2S,4R)-1-[(S)-[(2S)-oxolan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
methyl 2-[(2S,4R)-1-[(S)-[(2S)-oxolan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate has a molecular weight of 529.52 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4R)-1-[(S)-[(2S)-oxolan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 140539512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).