1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid

C25H27F6NO3 — CID 73051498

IUPAC1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc3c(C(F)(F)F)c(OC4CCC(C(F)(F)F)CC4)ccc3c2)CC1
InChIInChI=1S/C25H27F6NO3/c26-24(27,28)18-3-5-19(6-4-18)35-21-8-2-17-13-15(1-7-20(17)22(21)25(29,30)31)14-32-11-9-16(10-12-32)23(33)34/h1-2,7-8,13,16,18-19H,3-6,9-12,14H2,(H,33,34)
InChIKeyYAZIVEJARYOHAL-UHFFFAOYSA-N
MW503.48 g/mol
LogP6.66
Rot. Bonds5

About 1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid

1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 73051498) has the molecular formula C25H27F6NO3 and a molecular weight of 503.48 g/mol. Its IUPAC name is 1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid
PubChem CID73051498
Molecular FormulaC25H27F6NO3
Molecular Weight503.48 g/mol
Exact Mass503.19
IUPAC Name1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc3c(C(F)(F)F)c(OC4CCC(C(F)(F)F)CC4)ccc3c2)CC1
InChIInChI=1S/C25H27F6NO3/c26-24(27,28)18-3-5-19(6-4-18)35-21-8-2-17-13-15(1-7-20(17)22(21)25(29,30)31)14-32-11-9-16(10-12-32)23(33)34/h1-2,7-8,13,16,18-19H,3-6,9-12,14H2,(H,33,34)
InChIKeyYAZIVEJARYOHAL-UHFFFAOYSA-N
XLogP6.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid (CID 73051498) is 1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(Cc2ccc3c(C(F)(F)F)c(OC4CCC(C(F)(F)F)CC4)ccc3c2)CC1.
What is the InChIKey of 1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is YAZIVEJARYOHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6NO3/c26-24(27,28)18-3-5-19(6-4-18)35-21-8-2-17-13-15(1-7-20(17)22(21)25(29,30)31)14-32-11-9-16(10-12-32)23(33)34/h1-2,7-8,13,16,18-19H,3-6,9-12,14H2,(H,33,34).
What are the key properties of 1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid?
1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 503.48 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 73051498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).