methyl 4-[2-(1,1-difluoropropoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoate

C24H26F5NO3 — CID 156773944

IUPACmethyl 4-[2-(1,1-difluoropropoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoate
SMILESCCC(F)(F)OCC1CCC(c2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H26F5NO3/c1-3-23(25,26)33-15-21-13-8-18(16-4-9-19(10-5-16)24(27,28)29)14-30(21)20-11-6-17(7-12-20)22(31)32-2/h4-7,9-12,18,21H,3,8,13-15H2,1-2H3
InChIKeyBDFXEOGBCKBQJG-UHFFFAOYSA-N
MW471.47 g/mol
LogP6.26
Rot. Bonds7

About methyl 4-[2-(1,1-difluoropropoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoate

methyl 4-[2-(1,1-difluoropropoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoate (PubChem CID 156773944) has the molecular formula C24H26F5NO3 and a molecular weight of 471.47 g/mol. Its IUPAC name is methyl 4-[2-(1,1-difluoropropoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1,1-difluoropropoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoate
PubChem CID156773944
Molecular FormulaC24H26F5NO3
Molecular Weight471.47 g/mol
Exact Mass471.18
IUPAC Namemethyl 4-[2-(1,1-difluoropropoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoate
SMILESCCC(F)(F)OCC1CCC(c2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H26F5NO3/c1-3-23(25,26)33-15-21-13-8-18(16-4-9-19(10-5-16)24(27,28)29)14-30(21)20-11-6-17(7-12-20)22(31)32-2/h4-7,9-12,18,21H,3,8,13-15H2,1-2H3
InChIKeyBDFXEOGBCKBQJG-UHFFFAOYSA-N
XLogP6.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(2S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate
CID 156694540
4-[(2S)-2-(butoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid
CID 146295368
4-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid
CID 146295336
N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 146298062
ethyl 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate
CID 156694659
4-[(2S)-2-[ethylcarbamoyl(methyl)amino]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid
CID 175550593
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-(fluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 146298327
2-(4-ethylsulfonylphenyl)-N-[4-[(2S)-2-(fluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]acetamide
CID 146298223
N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2R,5S)-2-(cyclopropylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 166644108
N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S,4S)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
CID 146298592
4-[(2S)-2-[[(3S)-oxolan-3-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid
CID 146295342
N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
CID 146298547

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1,1-difluoropropoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoate?
The IUPAC name of methyl 4-[2-(1,1-difluoropropoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoate (CID 156773944) is methyl 4-[2-(1,1-difluoropropoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(1,1-difluoropropoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[2-(1,1-difluoropropoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoate is CCC(F)(F)OCC1CCC(c2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[2-(1,1-difluoropropoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoate?
The InChIKey is BDFXEOGBCKBQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F5NO3/c1-3-23(25,26)33-15-21-13-8-18(16-4-9-19(10-5-16)24(27,28)29)14-30(21)20-11-6-17(7-12-20)22(31)32-2/h4-7,9-12,18,21H,3,8,13-15H2,1-2H3.
What are the key properties of methyl 4-[2-(1,1-difluoropropoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoate?
methyl 4-[2-(1,1-difluoropropoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoate has a molecular weight of 471.47 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1,1-difluoropropoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoate is sourced from PubChem (CID 156773944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).