4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

C34H32F3NO4 — CID 59590494

IUPAC4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIInChI=1S/C34H32F3NO4/c1-33(2,3)42-32(41)38-16-14-23(15-17-38)21-4-6-24(7-5-21)30-20-27(31(39)40)19-26-18-25(10-13-29(26)30)22-8-11-28(12-9-22)34(35,36)37/h4-13,18-20,23H,14-17H2,1-3H3,(H,39,40)
InChIKeyVEENHJHHQFFAMK-UHFFFAOYSA-N
MW575.63 g/mol
LogP9.01
Rot. Bonds4

About 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 59590494) has the molecular formula C34H32F3NO4 and a molecular weight of 575.63 g/mol. Its IUPAC name is 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID59590494
Molecular FormulaC34H32F3NO4
Molecular Weight575.63 g/mol
Exact Mass575.23
IUPAC Name4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIInChI=1S/C34H32F3NO4/c1-33(2,3)42-32(41)38-16-14-23(15-17-38)21-4-6-24(7-5-21)30-20-27(31(39)40)19-26-18-25(10-13-29(26)30)22-8-11-28(12-9-22)34(35,36)37/h4-13,18-20,23H,14-17H2,1-3H3,(H,39,40)
InChIKeyVEENHJHHQFFAMK-UHFFFAOYSA-N
XLogP9.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 59590494) is 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1.
What is the InChIKey of 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is VEENHJHHQFFAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3NO4/c1-33(2,3)42-32(41)38-16-14-23(15-17-38)21-4-6-24(7-5-21)30-20-27(31(39)40)19-26-18-25(10-13-29(26)30)22-8-11-28(12-9-22)34(35,36)37/h4-13,18-20,23H,14-17H2,1-3H3,(H,39,40).
What are the key properties of 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 575.63 g/mol, XLogP of 9.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 59590494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).