3-[4-[1-[2-[6-cyano-1-[(3-methylphenyl)methyl]indazol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxycyclohexa-1,5-dien-1-yl]propanoic acid

C35H39F3N4O6 — CID 25096358

IUPAC3-[4-[1-[2-[6-cyano-1-[(3-methylphenyl)methyl]indazol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxycyclohexa-1,5-dien-1-yl]propanoic acid
SMILESCOC1=CC(CCC(=O)O)=CC(OC)C1OC1CCN(CC(O)(c2nn(Cc3cccc(C)c3)c3cc(C#N)ccc23)C(F)(F)F)CC1
InChIInChI=1S/C35H39F3N4O6/c1-22-5-4-6-25(15-22)20-42-28-16-24(19-39)7-9-27(28)33(40-42)34(45,35(36,37)38)21-41-13-11-26(12-14-41)48-32-29(46-2)17-23(8-10-31(43)44)18-30(32)47-3/h4-7,9,15-18,26,29,32,45H,8,10-14,20-21H2,1-3H3,(H,43,44)
InChIKeyHNBSULNIBPVPSI-UHFFFAOYSA-N
MW668.71 g/mol
LogP5.21
Rot. Bonds12

About 3-[4-[1-[2-[6-cyano-1-[(3-methylphenyl)methyl]indazol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxycyclohexa-1,5-dien-1-yl]propanoic acid

3-[4-[1-[2-[6-cyano-1-[(3-methylphenyl)methyl]indazol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxycyclohexa-1,5-dien-1-yl]propanoic acid (PubChem CID 25096358) has the molecular formula C35H39F3N4O6 and a molecular weight of 668.71 g/mol. Its IUPAC name is 3-[4-[1-[2-[6-cyano-1-[(3-methylphenyl)methyl]indazol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxycyclohexa-1,5-dien-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-[2-[6-cyano-1-[(3-methylphenyl)methyl]indazol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxycyclohexa-1,5-dien-1-yl]propanoic acid
PubChem CID25096358
Molecular FormulaC35H39F3N4O6
Molecular Weight668.71 g/mol
Exact Mass668.28
IUPAC Name3-[4-[1-[2-[6-cyano-1-[(3-methylphenyl)methyl]indazol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxycyclohexa-1,5-dien-1-yl]propanoic acid
SMILESCOC1=CC(CCC(=O)O)=CC(OC)C1OC1CCN(CC(O)(c2nn(Cc3cccc(C)c3)c3cc(C#N)ccc23)C(F)(F)F)CC1
InChIInChI=1S/C35H39F3N4O6/c1-22-5-4-6-25(15-22)20-42-28-16-24(19-39)7-9-27(28)33(40-42)34(45,35(36,37)38)21-41-13-11-26(12-14-41)48-32-29(46-2)17-23(8-10-31(43)44)18-30(32)47-3/h4-7,9,15-18,26,29,32,45H,8,10-14,20-21H2,1-3H3,(H,43,44)
InChIKeyHNBSULNIBPVPSI-UHFFFAOYSA-N
XLogP5.21
TPSA130.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.71
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-[1-[2-[6-cyano-1-[(3-methylphenyl)methyl]indazol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxycyclohexa-1,5-dien-1-yl]propanoic acid with MolForge

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Related Compounds

[4-[1-[2-(1-benzyl-6-cyano-2-methylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl] butanoate
CID 91590568
2-[4-[1-[2-[6-cyano-1-[(2-methoxyphenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetic acid
CID 68706356
1-(cyclopropylmethyl)-3-[3-[4-[2,6-dimethoxy-4-(4-phenylbutyl)phenoxy]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]indole-6-carbonitrile
CID 143434910
4-(4-cyano-2-methoxyphenoxy)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]butanamide
CID 55745478
3-[4-[1-[2-[1-benzyl-6-[methoxy(methyl)carbamoyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]propanoic acid
CID 59417748
ethyl 2-[4-[1-[2-[1-[(2-chlorophenyl)methyl]-6-cyanoindol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetate
CID 90963524
3-methoxy-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 51173931
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565410
3-[[(3aS,5R,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 155851289
ethyl 3-[4-[1-[2-(1-benzyl-6-chloroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoate
CID 59418187
3-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155835426
1,1,1-trifluoro-2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]propan-2-ol
CID 83980891

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[6-cyano-1-[(3-methylphenyl)methyl]indazol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxycyclohexa-1,5-dien-1-yl]propanoic acid?
The IUPAC name of 3-[4-[1-[2-[6-cyano-1-[(3-methylphenyl)methyl]indazol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxycyclohexa-1,5-dien-1-yl]propanoic acid (CID 25096358) is 3-[4-[1-[2-[6-cyano-1-[(3-methylphenyl)methyl]indazol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxycyclohexa-1,5-dien-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[1-[2-[6-cyano-1-[(3-methylphenyl)methyl]indazol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxycyclohexa-1,5-dien-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[1-[2-[6-cyano-1-[(3-methylphenyl)methyl]indazol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxycyclohexa-1,5-dien-1-yl]propanoic acid is COC1=CC(CCC(=O)O)=CC(OC)C1OC1CCN(CC(O)(c2nn(Cc3cccc(C)c3)c3cc(C#N)ccc23)C(F)(F)F)CC1.
What is the InChIKey of 3-[4-[1-[2-[6-cyano-1-[(3-methylphenyl)methyl]indazol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxycyclohexa-1,5-dien-1-yl]propanoic acid?
The InChIKey is HNBSULNIBPVPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N4O6/c1-22-5-4-6-25(15-22)20-42-28-16-24(19-39)7-9-27(28)33(40-42)34(45,35(36,37)38)21-41-13-11-26(12-14-41)48-32-29(46-2)17-23(8-10-31(43)44)18-30(32)47-3/h4-7,9,15-18,26,29,32,45H,8,10-14,20-21H2,1-3H3,(H,43,44).
What are the key properties of 3-[4-[1-[2-[6-cyano-1-[(3-methylphenyl)methyl]indazol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxycyclohexa-1,5-dien-1-yl]propanoic acid?
3-[4-[1-[2-[6-cyano-1-[(3-methylphenyl)methyl]indazol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxycyclohexa-1,5-dien-1-yl]propanoic acid has a molecular weight of 668.71 g/mol, XLogP of 5.21, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[2-[6-cyano-1-[(3-methylphenyl)methyl]indazol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxycyclohexa-1,5-dien-1-yl]propanoic acid is sourced from PubChem (CID 25096358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).