2-(dimethylamino)ethyl 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate

C33H33F3N2O2 — CID 56679905

IUPAC2-(dimethylamino)ethyl 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
SMILESCN(C)CCOC(=O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C33H33F3N2O2/c1-38(2)17-18-40-32(39)28-20-27-19-26(23-7-10-29(11-8-23)33(34,35)36)9-12-30(27)31(21-28)25-5-3-22(4-6-25)24-13-15-37-16-14-24/h3-12,19-21,24,37H,13-18H2,1-2H3
InChIKeyQRWSUKMIWRJHKJ-UHFFFAOYSA-N
MW546.63 g/mol
LogP7.38
Rot. Bonds7

About 2-(dimethylamino)ethyl 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate

2-(dimethylamino)ethyl 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (PubChem CID 56679905) has the molecular formula C33H33F3N2O2 and a molecular weight of 546.63 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
PubChem CID56679905
Molecular FormulaC33H33F3N2O2
Molecular Weight546.63 g/mol
Exact Mass546.25
IUPAC Name2-(dimethylamino)ethyl 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
SMILESCN(C)CCOC(=O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C33H33F3N2O2/c1-38(2)17-18-40-32(39)28-20-27-19-26(23-7-10-29(11-8-23)33(34,35)36)9-12-30(27)31(21-28)25-5-3-22(4-6-25)24-13-15-37-16-14-24/h3-12,19-21,24,37H,13-18H2,1-2H3
InChIKeyQRWSUKMIWRJHKJ-UHFFFAOYSA-N
XLogP7.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (CID 56679905) is 2-(dimethylamino)ethyl 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate is CN(C)CCOC(=O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of 2-(dimethylamino)ethyl 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The InChIKey is QRWSUKMIWRJHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N2O2/c1-38(2)17-18-40-32(39)28-20-27-19-26(23-7-10-29(11-8-23)33(34,35)36)9-12-30(27)31(21-28)25-5-3-22(4-6-25)24-13-15-37-16-14-24/h3-12,19-21,24,37H,13-18H2,1-2H3.
What are the key properties of 2-(dimethylamino)ethyl 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
2-(dimethylamino)ethyl 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate has a molecular weight of 546.63 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 56679905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).