3-[[cyclopropyl-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid

C29H36F3NO3 — CID 90026730

IUPAC3-[[cyclopropyl-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC1CCC(Oc2ccc3cc(C(NC4CC(C(=O)O)C4(C)C)C4CC4)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C29H36F3NO3/c1-16-4-10-20(11-5-16)36-23-13-9-18-14-19(8-12-21(18)25(23)29(30,31)32)26(17-6-7-17)33-24-15-22(27(34)35)28(24,2)3/h8-9,12-14,16-17,20,22,24,26,33H,4-7,10-11,15H2,1-3H3,(H,34,35)
InChIKeyDXLYBWDHGODADR-UHFFFAOYSA-N
MW503.61 g/mol
LogP7.36
Rot. Bonds7

About 3-[[cyclopropyl-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid

3-[[cyclopropyl-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 90026730) has the molecular formula C29H36F3NO3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 3-[[cyclopropyl-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[cyclopropyl-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID90026730
Molecular FormulaC29H36F3NO3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC Name3-[[cyclopropyl-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC1CCC(Oc2ccc3cc(C(NC4CC(C(=O)O)C4(C)C)C4CC4)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C29H36F3NO3/c1-16-4-10-20(11-5-16)36-23-13-9-18-14-19(8-12-21(18)25(23)29(30,31)32)26(17-6-7-17)33-24-15-22(27(34)35)28(24,2)3/h8-9,12-14,16-17,20,22,24,26,33H,4-7,10-11,15H2,1-3H3,(H,34,35)
InChIKeyDXLYBWDHGODADR-UHFFFAOYSA-N
XLogP7.36
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[cyclopropyl-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 90026730) is 3-[[cyclopropyl-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[cyclopropyl-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[cyclopropyl-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid is CC1CCC(Oc2ccc3cc(C(NC4CC(C(=O)O)C4(C)C)C4CC4)ccc3c2C(F)(F)F)CC1.
What is the InChIKey of 3-[[cyclopropyl-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is DXLYBWDHGODADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3NO3/c1-16-4-10-20(11-5-16)36-23-13-9-18-14-19(8-12-21(18)25(23)29(30,31)32)26(17-6-7-17)33-24-15-22(27(34)35)28(24,2)3/h8-9,12-14,16-17,20,22,24,26,33H,4-7,10-11,15H2,1-3H3,(H,34,35).
What are the key properties of 3-[[cyclopropyl-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
3-[[cyclopropyl-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 503.61 g/mol, XLogP of 7.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 90026730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).