1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;formic acid

C30H29F5N2O4 — CID 144844597

IUPAC1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;formic acid
SMILESCC1(O)CCN(c2ccc(-c3cc(COc4cc5c(cn4)C4CC4C5)c(F)cc3C(F)(F)F)c(F)c2)CC1.O=CO
InChIInChI=1S/C29H27F5N2O2.CH2O2/c1-28(37)4-6-36(7-5-28)19-2-3-20(26(31)12-19)22-10-18(25(30)13-24(22)29(32,33)34)15-38-27-11-17-8-16-9-21(16)23(17)14-35-27;2-1-3/h2-3,10-14,16,21,37H,4-9,15H2,1H3;1H,(H,2,3)
InChIKeyICHRCCOJIMVCJA-UHFFFAOYSA-N
MW576.56 g/mol
LogP6.34
Rot. Bonds5

About 1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;formic acid

1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;formic acid (PubChem CID 144844597) has the molecular formula C30H29F5N2O4 and a molecular weight of 576.56 g/mol. Its IUPAC name is 1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;formic acid.

Molecular Properties

Compound Name1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;formic acid
PubChem CID144844597
Molecular FormulaC30H29F5N2O4
Molecular Weight576.56 g/mol
Exact Mass576.20
IUPAC Name1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;formic acid
SMILESCC1(O)CCN(c2ccc(-c3cc(COc4cc5c(cn4)C4CC4C5)c(F)cc3C(F)(F)F)c(F)c2)CC1.O=CO
InChIInChI=1S/C29H27F5N2O2.CH2O2/c1-28(37)4-6-36(7-5-28)19-2-3-20(26(31)12-19)22-10-18(25(30)13-24(22)29(32,33)34)15-38-27-11-17-8-16-9-21(16)23(17)14-35-27;2-1-3/h2-3,10-14,16,21,37H,4-9,15H2,1H3;1H,(H,2,3)
InChIKeyICHRCCOJIMVCJA-UHFFFAOYSA-N
XLogP6.34
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.56
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;formic acid with MolForge

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Related Compounds

1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;ethane;formic acid
CID 144844548
8-[[5-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
CID 139354897
4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenol
CID 139354929
4-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenoxy]-2-methylbutan-2-ol;formic acid
CID 144825583
N'-[amino(methyl)amino]-4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorobenzenecarboximidamide
CID 144844545
8-[[2-fluoro-5-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
CID 144825588
(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 118086623
ethyl (2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 118086775
4-[[5-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluoro-2-pyridinyl]oxy]-2-methylbutan-2-ol;ethyl formate
CID 144825723
3-[[5-[4-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine
CID 139354856
8-[[2-fluoro-5-[3-fluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 122511284
8-[[6-fluoro-1-pyrazol-1-yl-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
CID 144962322

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;formic acid?
The IUPAC name of 1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;formic acid (CID 144844597) is 1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;formic acid.
What is the SMILES notation for 1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;formic acid?
The canonical SMILES for 1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;formic acid is CC1(O)CCN(c2ccc(-c3cc(COc4cc5c(cn4)C4CC4C5)c(F)cc3C(F)(F)F)c(F)c2)CC1.O=CO.
What is the InChIKey of 1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;formic acid?
The InChIKey is ICHRCCOJIMVCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5N2O2.CH2O2/c1-28(37)4-6-36(7-5-28)19-2-3-20(26(31)12-19)22-10-18(25(30)13-24(22)29(32,33)34)15-38-27-11-17-8-16-9-21(16)23(17)14-35-27;2-1-3/h2-3,10-14,16,21,37H,4-9,15H2,1H3;1H,(H,2,3).
What are the key properties of 1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;formic acid?
1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;formic acid has a molecular weight of 576.56 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;formic acid is sourced from PubChem (CID 144844597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).