[3-(dihydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methanone

C27H32F3NO4 — CID 147090783

IUPAC[3-(dihydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methanone
SMILESCC1CCC(Oc2ccc3cc(C(=O)N4C5CCC4CC(C(O)O)C5)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C27H32F3NO4/c1-15-2-8-21(9-3-15)35-23-11-5-16-12-17(4-10-22(16)24(23)27(28,29)30)25(32)31-19-6-7-20(31)14-18(13-19)26(33)34/h4-5,10-12,15,18-21,26,33-34H,2-3,6-9,13-14H2,1H3
InChIKeyBITNDLCNBABLMR-UHFFFAOYSA-N
MW491.55 g/mol
LogP5.51
Rot. Bonds4

About [3-(dihydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methanone

[3-(dihydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methanone (PubChem CID 147090783) has the molecular formula C27H32F3NO4 and a molecular weight of 491.55 g/mol. Its IUPAC name is [3-(dihydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methanone.

Molecular Properties

Compound Name[3-(dihydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methanone
PubChem CID147090783
Molecular FormulaC27H32F3NO4
Molecular Weight491.55 g/mol
Exact Mass491.23
IUPAC Name[3-(dihydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methanone
SMILESCC1CCC(Oc2ccc3cc(C(=O)N4C5CCC4CC(C(O)O)C5)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C27H32F3NO4/c1-15-2-8-21(9-3-15)35-23-11-5-16-12-17(4-10-22(16)24(23)27(28,29)30)25(32)31-19-6-7-20(31)14-18(13-19)26(33)34/h4-5,10-12,15,18-21,26,33-34H,2-3,6-9,13-14H2,1H3
InChIKeyBITNDLCNBABLMR-UHFFFAOYSA-N
XLogP5.51
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [3-(dihydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methanone with MolForge

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Related Compounds

1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propan-1-ol
CID 90032710
2-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-2-(4-methylpiperidin-1-yl)acetic acid
CID 134526851
9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane
CID 126489058
methyl 6-[(3R,5R)-3,5-dimethylcyclohexyl]oxy-5-(trifluoromethyl)naphthalene-2-carboxylate
CID 118235961
azepan-1-yl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methanone
CID 154046630
1-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidine-4-carboxylic acid
CID 73052781
3-[[cyclopropyl-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 90026730
8-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90027359
1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]ethanone
CID 118243912
4-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid
CID 118255510
8-[5-chloro-6-(4-ethylcyclohexyl)oxynaphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90025842
9-[1-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90025905

Frequently Asked Questions

What is the IUPAC name of [3-(dihydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methanone?
The IUPAC name of [3-(dihydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methanone (CID 147090783) is [3-(dihydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methanone.
What is the SMILES notation for [3-(dihydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methanone?
The canonical SMILES for [3-(dihydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methanone is CC1CCC(Oc2ccc3cc(C(=O)N4C5CCC4CC(C(O)O)C5)ccc3c2C(F)(F)F)CC1.
What is the InChIKey of [3-(dihydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methanone?
The InChIKey is BITNDLCNBABLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3NO4/c1-15-2-8-21(9-3-15)35-23-11-5-16-12-17(4-10-22(16)24(23)27(28,29)30)25(32)31-19-6-7-20(31)14-18(13-19)26(33)34/h4-5,10-12,15,18-21,26,33-34H,2-3,6-9,13-14H2,1H3.
What are the key properties of [3-(dihydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methanone?
[3-(dihydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methanone has a molecular weight of 491.55 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dihydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methanone is sourced from PubChem (CID 147090783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).