2-[(3R)-1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidin-3-yl]acetic acid

C26H29F6NO3 — CID 90028254

IUPAC2-[(3R)-1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN(Cc2ccc3ccc(OC4CCC(C(F)(F)F)CC4)c(C(F)(F)F)c3c2)C1
InChIInChI=1S/C26H29F6NO3/c27-25(28,29)19-6-8-20(9-7-19)36-22-10-5-18-4-3-17(12-21(18)24(22)26(30,31)32)15-33-11-1-2-16(14-33)13-23(34)35/h3-5,10,12,16,19-20H,1-2,6-9,11,13-15H2,(H,34,35)/t16-,19?,20?/m1/s1
InChIKeyKTQSEQDZGRAAHL-PBPGXSGUSA-N
MW517.51 g/mol
LogP7.05
Rot. Bonds6

About 2-[(3R)-1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidin-3-yl]acetic acid

2-[(3R)-1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidin-3-yl]acetic acid (PubChem CID 90028254) has the molecular formula C26H29F6NO3 and a molecular weight of 517.51 g/mol. Its IUPAC name is 2-[(3R)-1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidin-3-yl]acetic acid
PubChem CID90028254
Molecular FormulaC26H29F6NO3
Molecular Weight517.51 g/mol
Exact Mass517.21
IUPAC Name2-[(3R)-1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN(Cc2ccc3ccc(OC4CCC(C(F)(F)F)CC4)c(C(F)(F)F)c3c2)C1
InChIInChI=1S/C26H29F6NO3/c27-25(28,29)19-6-8-20(9-7-19)36-22-10-5-18-4-3-17(12-21(18)24(22)26(30,31)32)15-33-11-1-2-16(14-33)13-23(34)35/h3-5,10,12,16,19-20H,1-2,6-9,11,13-15H2,(H,34,35)/t16-,19?,20?/m1/s1
InChIKeyKTQSEQDZGRAAHL-PBPGXSGUSA-N
XLogP7.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidin-3-yl]acetic acid (CID 90028254) is 2-[(3R)-1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidin-3-yl]acetic acid is O=C(O)C[C@H]1CCCN(Cc2ccc3ccc(OC4CCC(C(F)(F)F)CC4)c(C(F)(F)F)c3c2)C1.
What is the InChIKey of 2-[(3R)-1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidin-3-yl]acetic acid?
The InChIKey is KTQSEQDZGRAAHL-PBPGXSGUSA-N. The full InChI is InChI=1S/C26H29F6NO3/c27-25(28,29)19-6-8-20(9-7-19)36-22-10-5-18-4-3-17(12-21(18)24(22)26(30,31)32)15-33-11-1-2-16(14-33)13-23(34)35/h3-5,10,12,16,19-20H,1-2,6-9,11,13-15H2,(H,34,35)/t16-,19?,20?/m1/s1.
What are the key properties of 2-[(3R)-1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidin-3-yl]acetic acid?
2-[(3R)-1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidin-3-yl]acetic acid has a molecular weight of 517.51 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 90028254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).