1-[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylphenyl]ethenamine;3-[5-[2,6-dimethoxy-3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]naphthalen-1-yl]propanoic acid

C42H49F3N2O4 — CID 177031901

IUPAC1-[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylphenyl]ethenamine;3-[5-[2,6-dimethoxy-3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]naphthalen-1-yl]propanoic acid
SMILESC=C(N)c1c(C)cc(C2CC(F)(F)C2)cc1F.COc1ccc(CCN2CCC(C)CC2)c(OC)c1-c1cccc2c(CCC(=O)O)cccc12
InChIInChI=1S/C29H35NO4.C13H14F3N/c1-20-14-17-30(18-15-20)19-16-22-10-12-26(33-2)28(29(22)34-3)25-9-5-7-23-21(11-13-27(31)32)6-4-8-24(23)25;1-7-3-9(10-5-13(15,16)6-10)4-11(14)12(7)8(2)17/h4-10,12,20H,11,13-19H2,1-3H3,(H,31,32);3-4,10H,2,5-6,17H2,1H3
InChIKeyISRVTEPFIYLUCX-UHFFFAOYSA-N
MW702.86 g/mol
LogP9.39
Rot. Bonds11

About 1-[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylphenyl]ethenamine;3-[5-[2,6-dimethoxy-3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]naphthalen-1-yl]propanoic acid

1-[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylphenyl]ethenamine;3-[5-[2,6-dimethoxy-3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]naphthalen-1-yl]propanoic acid (PubChem CID 177031901) has the molecular formula C42H49F3N2O4 and a molecular weight of 702.86 g/mol. Its IUPAC name is 1-[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylphenyl]ethenamine;3-[5-[2,6-dimethoxy-3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name1-[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylphenyl]ethenamine;3-[5-[2,6-dimethoxy-3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]naphthalen-1-yl]propanoic acid
PubChem CID177031901
Molecular FormulaC42H49F3N2O4
Molecular Weight702.86 g/mol
Exact Mass702.36
IUPAC Name1-[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylphenyl]ethenamine;3-[5-[2,6-dimethoxy-3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]naphthalen-1-yl]propanoic acid
SMILESC=C(N)c1c(C)cc(C2CC(F)(F)C2)cc1F.COc1ccc(CCN2CCC(C)CC2)c(OC)c1-c1cccc2c(CCC(=O)O)cccc12
InChIInChI=1S/C29H35NO4.C13H14F3N/c1-20-14-17-30(18-15-20)19-16-22-10-12-26(33-2)28(29(22)34-3)25-9-5-7-23-21(11-13-27(31)32)6-4-8-24(23)25;1-7-3-9(10-5-13(15,16)6-10)4-11(14)12(7)8(2)17/h4-10,12,20H,11,13-19H2,1-3H3,(H,31,32);3-4,10H,2,5-6,17H2,1H3
InChIKeyISRVTEPFIYLUCX-UHFFFAOYSA-N
XLogP9.39
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.86
LogP ≤ 59.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(3-cyclobutyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine
CID 177032926
3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177031949
1-ethyl-3,3-difluoro-1-(2-methylbutyl)cyclobutane;3-[5-(3-ethyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine
CID 177032602
(Z)-3-[3-(1-aminoethenyl)-2-fluoro-4-methylphenyl]-4-iminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032720
(Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177033028
3-[5-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 170588946
3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid;fluoroform;1-(2-fluoro-6-methyl-4-morpholin-4-ylphenyl)ethenamine
CID 177032919
3-[5-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid;2-fluoro-6-methylbenzamide
CID 177032516
3-[5-[4-[(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032087
3-[5-[2,6-dimethoxy-4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenyl]naphthalen-1-yl]propanoic acid;2-fluoro-6-methyl-4-prop-1-en-2-ylbenzamide;(Z)-3-methyloct-4-ene;1,1,1-trifluoropropane
CID 177031996
(Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[2,6-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]propanoic acid
CID 177031767
(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-[2-(4-fluoropiperidin-1-yl)ethyl]-6-methoxyphenyl]naphthalen-1-yl]propanoic acid
CID 170587970

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylphenyl]ethenamine;3-[5-[2,6-dimethoxy-3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]naphthalen-1-yl]propanoic acid?
The IUPAC name of 1-[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylphenyl]ethenamine;3-[5-[2,6-dimethoxy-3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]naphthalen-1-yl]propanoic acid (CID 177031901) is 1-[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylphenyl]ethenamine;3-[5-[2,6-dimethoxy-3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for 1-[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylphenyl]ethenamine;3-[5-[2,6-dimethoxy-3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for 1-[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylphenyl]ethenamine;3-[5-[2,6-dimethoxy-3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]naphthalen-1-yl]propanoic acid is C=C(N)c1c(C)cc(C2CC(F)(F)C2)cc1F.COc1ccc(CCN2CCC(C)CC2)c(OC)c1-c1cccc2c(CCC(=O)O)cccc12.
What is the InChIKey of 1-[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylphenyl]ethenamine;3-[5-[2,6-dimethoxy-3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]naphthalen-1-yl]propanoic acid?
The InChIKey is ISRVTEPFIYLUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO4.C13H14F3N/c1-20-14-17-30(18-15-20)19-16-22-10-12-26(33-2)28(29(22)34-3)25-9-5-7-23-21(11-13-27(31)32)6-4-8-24(23)25;1-7-3-9(10-5-13(15,16)6-10)4-11(14)12(7)8(2)17/h4-10,12,20H,11,13-19H2,1-3H3,(H,31,32);3-4,10H,2,5-6,17H2,1H3.
What are the key properties of 1-[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylphenyl]ethenamine;3-[5-[2,6-dimethoxy-3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]naphthalen-1-yl]propanoic acid?
1-[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylphenyl]ethenamine;3-[5-[2,6-dimethoxy-3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]naphthalen-1-yl]propanoic acid has a molecular weight of 702.86 g/mol, XLogP of 9.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylphenyl]ethenamine;3-[5-[2,6-dimethoxy-3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 177031901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).