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

C52H68F4N2O5 — CID 177031996

IUPAC3-[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
SMILESC=C(C)c1cc(C)c(C(N)=O)c(F)c1.CCC(F)(F)F.CCC/C=C\C(C)CC.COc1cc(C2CC3CCC(C2)N3C)cc(OC)c1-c1cccc2c(CCC(=O)O)cccc12
InChIInChI=1S/C29H33NO4.C11H12FNO.C9H18.C3H5F3/c1-30-21-11-12-22(30)15-19(14-21)20-16-26(33-2)29(27(17-20)34-3)25-9-5-7-23-18(10-13-28(31)32)6-4-8-24(23)25;1-6(2)8-4-7(3)10(11(13)14)9(12)5-8;1-4-6-7-8-9(3)5-2;1-2-3(4,5)6/h4-9,16-17,19,21-22H,10-15H2,1-3H3,(H,31,32);4-5H,1H2,2-3H3,(H2,13,14);7-9H,4-6H2,1-3H3;2H2,1H3/b;;8-7-;
InChIKeyMFDIDFNAUUSBTN-JKSWPDJKSA-N
MW877.12 g/mol
LogP13.50
Rot. Bonds13

About 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

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 (PubChem CID 177031996) has the molecular formula C52H68F4N2O5 and a molecular weight of 877.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID177031996
Molecular FormulaC52H68F4N2O5
Molecular Weight877.12 g/mol
Exact Mass876.51
IUPAC Name3-[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
SMILESC=C(C)c1cc(C)c(C(N)=O)c(F)c1.CCC(F)(F)F.CCC/C=C\C(C)CC.COc1cc(C2CC3CCC(C2)N3C)cc(OC)c1-c1cccc2c(CCC(=O)O)cccc12
InChIInChI=1S/C29H33NO4.C11H12FNO.C9H18.C3H5F3/c1-30-21-11-12-22(30)15-19(14-21)20-16-26(33-2)29(27(17-20)34-3)25-9-5-7-23-18(10-13-28(31)32)6-4-8-24(23)25;1-6(2)8-4-7(3)10(11(13)14)9(12)5-8;1-4-6-7-8-9(3)5-2;1-2-3(4,5)6/h4-9,16-17,19,21-22H,10-15H2,1-3H3,(H,31,32);4-5H,1H2,2-3H3,(H2,13,14);7-9H,4-6H2,1-3H3;2H2,1H3/b;;8-7-;
InChIKeyMFDIDFNAUUSBTN-JKSWPDJKSA-N
XLogP13.50
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.12
LogP ≤ 513.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-amino-2-fluoro-6-methylbenzamide;3-[5-[2,6-dimethoxy-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]naphthalen-1-yl]propanoic acid;1,1,1-trifluorobutane
CID 177031777
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
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-(3-cyclobutyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine
CID 177032926
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)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[2,6-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]propanoic acid
CID 177031767
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-[4-[(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032087
3-[5-[4-[(Z)-2-[ethyl(methyl)amino]but-2-enyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032511
(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
3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177031949
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)c1cc(C)c(C(N)=O)c(F)c1.CCC(F)(F)F.CCC/C=C\C(C)CC.COc1cc(C2CC3CCC(C2)N3C)cc(OC)c1-c1cccc2c(CCC(=O)O)cccc12.
What is the InChIKey of 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?
The InChIKey is MFDIDFNAUUSBTN-JKSWPDJKSA-N. The full InChI is InChI=1S/C29H33NO4.C11H12FNO.C9H18.C3H5F3/c1-30-21-11-12-22(30)15-19(14-21)20-16-26(33-2)29(27(17-20)34-3)25-9-5-7-23-18(10-13-28(31)32)6-4-8-24(23)25;1-6(2)8-4-7(3)10(11(13)14)9(12)5-8;1-4-6-7-8-9(3)5-2;1-2-3(4,5)6/h4-9,16-17,19,21-22H,10-15H2,1-3H3,(H,31,32);4-5H,1H2,2-3H3,(H2,13,14);7-9H,4-6H2,1-3H3;2H2,1H3/b;;8-7-;.
What are the key properties of 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?
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 has a molecular weight of 877.12 g/mol, XLogP of 13.50, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177031996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).