4-(1,1-difluoroethyl)-1-(2,2-difluoropropyl)-N-ethylpiperidine-4-carboxamide;3-[5-[4-[(2-ethyl-4-fluoro-4-methylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid

C43H58F5N3O5 — CID 177032653

IUPAC4-(1,1-difluoroethyl)-1-(2,2-difluoropropyl)-N-ethylpiperidine-4-carboxamide;3-[5-[4-[(2-ethyl-4-fluoro-4-methylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
SMILESCCC1CC(C)(F)CCN1Cc1cc(OC)c(-c2cccc3c(CCC(=O)O)cccc23)c(OC)c1.CCNC(=O)C1(C(C)(F)F)CCN(CC(C)(F)F)CC1
InChIInChI=1S/C30H36FNO4.C13H22F4N2O/c1-5-22-18-30(2,31)14-15-32(22)19-20-16-26(35-3)29(27(17-20)36-4)25-11-7-9-23-21(12-13-28(33)34)8-6-10-24(23)25;1-4-18-10(20)13(12(3,16)17)5-7-19(8-6-13)9-11(2,14)15/h6-11,16-17,22H,5,12-15,18-19H2,1-4H3,(H,33,34);4-9H2,1-3H3,(H,18,20)
InChIKeyIMLQDIKWABANPJ-UHFFFAOYSA-N
MW791.94 g/mol
LogP9.16
Rot. Bonds14

About 4-(1,1-difluoroethyl)-1-(2,2-difluoropropyl)-N-ethylpiperidine-4-carboxamide;3-[5-[4-[(2-ethyl-4-fluoro-4-methylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid

4-(1,1-difluoroethyl)-1-(2,2-difluoropropyl)-N-ethylpiperidine-4-carboxamide;3-[5-[4-[(2-ethyl-4-fluoro-4-methylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid (PubChem CID 177032653) has the molecular formula C43H58F5N3O5 and a molecular weight of 791.94 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)-1-(2,2-difluoropropyl)-N-ethylpiperidine-4-carboxamide;3-[5-[4-[(2-ethyl-4-fluoro-4-methylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)-1-(2,2-difluoropropyl)-N-ethylpiperidine-4-carboxamide;3-[5-[4-[(2-ethyl-4-fluoro-4-methylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
PubChem CID177032653
Molecular FormulaC43H58F5N3O5
Molecular Weight791.94 g/mol
Exact Mass791.43
IUPAC Name4-(1,1-difluoroethyl)-1-(2,2-difluoropropyl)-N-ethylpiperidine-4-carboxamide;3-[5-[4-[(2-ethyl-4-fluoro-4-methylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
SMILESCCC1CC(C)(F)CCN1Cc1cc(OC)c(-c2cccc3c(CCC(=O)O)cccc23)c(OC)c1.CCNC(=O)C1(C(C)(F)F)CCN(CC(C)(F)F)CC1
InChIInChI=1S/C30H36FNO4.C13H22F4N2O/c1-5-22-18-30(2,31)14-15-32(22)19-20-16-26(35-3)29(27(17-20)36-4)25-11-7-9-23-21(12-13-28(33)34)8-6-10-24(23)25;1-4-18-10(20)13(12(3,16)17)5-7-19(8-6-13)9-11(2,14)15/h6-11,16-17,22H,5,12-15,18-19H2,1-4H3,(H,33,34);4-9H2,1-3H3,(H,18,20)
InChIKeyIMLQDIKWABANPJ-UHFFFAOYSA-N
XLogP9.16
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.94
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(1,1-difluoroethyl)-1-(2,2-difluoropropyl)-N-ethylpiperidine-4-carboxamide;3-[5-[4-[(2-ethyl-4-fluoro-4-methylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid with MolForge

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Related Compounds

3-[5-[4-[(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032087
1-(1,4-dioxaspiro[4.5]decan-8-ylamino)cyclopropane-1-carboxamide;3-[5-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032999
acetylene;1-[4-(1,1-difluoroethyl)-1-(2,2-difluoropropyl)piperidin-4-yl]-N-ethylethenamine;(Z)-1-[3,5-dimethoxy-4-(5-propylnaphthalen-1-yl)phenyl]-N-ethyl-N-methylbut-2-en-2-amine;ethane;formic acid
CID 177032276
1'-(2,2-difluoropropyl)-4-fluoro-6-methylidenespiro[1,2-diazabicyclo[2.2.0]hexane-5,4'-piperidine];3-[5-[4-[(6-fluoro-2-azaspiro[3.3]heptan-2-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032835
3-[5-[4-(6-azaspiro[2.5]octan-6-ylmethyl)-2,6-diethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177031880
3-[5-[2-methoxy-5-(2-piperidin-1-ylethyl)phenyl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide
CID 170588650
3-[5-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 170588946
4-(1,1-difluoroethyl)-N-ethyl-1-(2-fluoropropyl)piperidine-4-carboxamide;formic acid;1-[2-[3-methoxy-2-(5-propylnaphthalen-1-yl)phenyl]ethyl]-3-methylpiperidine
CID 177032991
1-[2-[3,5-dimethoxy-4-(5-propylnaphthalen-1-yl)phenyl]ethyl]-4-(fluoromethyl)-4-methylpiperidine
CID 177032141
3-[5-[4-[(3-fluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032355
3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177031949
3-[5-[4-[(Z)-2-[ethyl(methyl)amino]but-2-enyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032511

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)-1-(2,2-difluoropropyl)-N-ethylpiperidine-4-carboxamide;3-[5-[4-[(2-ethyl-4-fluoro-4-methylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
The IUPAC name of 4-(1,1-difluoroethyl)-1-(2,2-difluoropropyl)-N-ethylpiperidine-4-carboxamide;3-[5-[4-[(2-ethyl-4-fluoro-4-methylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid (CID 177032653) is 4-(1,1-difluoroethyl)-1-(2,2-difluoropropyl)-N-ethylpiperidine-4-carboxamide;3-[5-[4-[(2-ethyl-4-fluoro-4-methylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for 4-(1,1-difluoroethyl)-1-(2,2-difluoropropyl)-N-ethylpiperidine-4-carboxamide;3-[5-[4-[(2-ethyl-4-fluoro-4-methylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for 4-(1,1-difluoroethyl)-1-(2,2-difluoropropyl)-N-ethylpiperidine-4-carboxamide;3-[5-[4-[(2-ethyl-4-fluoro-4-methylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid is CCC1CC(C)(F)CCN1Cc1cc(OC)c(-c2cccc3c(CCC(=O)O)cccc23)c(OC)c1.CCNC(=O)C1(C(C)(F)F)CCN(CC(C)(F)F)CC1.
What is the InChIKey of 4-(1,1-difluoroethyl)-1-(2,2-difluoropropyl)-N-ethylpiperidine-4-carboxamide;3-[5-[4-[(2-ethyl-4-fluoro-4-methylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
The InChIKey is IMLQDIKWABANPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FNO4.C13H22F4N2O/c1-5-22-18-30(2,31)14-15-32(22)19-20-16-26(35-3)29(27(17-20)36-4)25-11-7-9-23-21(12-13-28(33)34)8-6-10-24(23)25;1-4-18-10(20)13(12(3,16)17)5-7-19(8-6-13)9-11(2,14)15/h6-11,16-17,22H,5,12-15,18-19H2,1-4H3,(H,33,34);4-9H2,1-3H3,(H,18,20).
What are the key properties of 4-(1,1-difluoroethyl)-1-(2,2-difluoropropyl)-N-ethylpiperidine-4-carboxamide;3-[5-[4-[(2-ethyl-4-fluoro-4-methylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
4-(1,1-difluoroethyl)-1-(2,2-difluoropropyl)-N-ethylpiperidine-4-carboxamide;3-[5-[4-[(2-ethyl-4-fluoro-4-methylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid has a molecular weight of 791.94 g/mol, XLogP of 9.16, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)-1-(2,2-difluoropropyl)-N-ethylpiperidine-4-carboxamide;3-[5-[4-[(2-ethyl-4-fluoro-4-methylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 177032653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).