(1-hexadecylpiperidin-4-yl)-[3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone

C43H63F6N3O2 — CID 87692397

IUPAC(1-hexadecylpiperidin-4-yl)-[3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone
SMILESCCCCCCCCCCCCCCCCN1CCC(C(=O)N2CCC(OCc3cc(NCC(F)(F)F)cc(C(F)(F)F)c3)C(c3ccccc3)C2)CC1
InChIInChI=1S/C43H63F6N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-51-25-21-36(22-26-51)41(53)52-27-23-40(39(31-52)35-19-16-15-17-20-35)54-32-34-28-37(43(47,48)49)30-38(29-34)50-33-42(44,45)46/h15-17,19-20,28-30,36,39-40,50H,2-14,18,21-27,31-33H2,1H3
InChIKeyVLQOYKIIDQCYBW-UHFFFAOYSA-N
MW767.98 g/mol
LogP11.77
Rot. Bonds22

About (1-hexadecylpiperidin-4-yl)-[3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone

(1-hexadecylpiperidin-4-yl)-[3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone (PubChem CID 87692397) has the molecular formula C43H63F6N3O2 and a molecular weight of 767.98 g/mol. Its IUPAC name is (1-hexadecylpiperidin-4-yl)-[3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-hexadecylpiperidin-4-yl)-[3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone
PubChem CID87692397
Molecular FormulaC43H63F6N3O2
Molecular Weight767.98 g/mol
Exact Mass767.48
IUPAC Name(1-hexadecylpiperidin-4-yl)-[3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone
SMILESCCCCCCCCCCCCCCCCN1CCC(C(=O)N2CCC(OCc3cc(NCC(F)(F)F)cc(C(F)(F)F)c3)C(c3ccccc3)C2)CC1
InChIInChI=1S/C43H63F6N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-51-25-21-36(22-26-51)41(53)52-27-23-40(39(31-52)35-19-16-15-17-20-35)54-32-34-28-37(43(47,48)49)30-38(29-34)50-33-42(44,45)46/h15-17,19-20,28-30,36,39-40,50H,2-14,18,21-27,31-33H2,1H3
InChIKeyVLQOYKIIDQCYBW-UHFFFAOYSA-N
XLogP11.77
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.98
LogP ≤ 511.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1-hexadecylpiperidin-4-yl)-[3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-hexadecylpiperidin-4-yl)-[3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone?
The IUPAC name of (1-hexadecylpiperidin-4-yl)-[3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone (CID 87692397) is (1-hexadecylpiperidin-4-yl)-[3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone.
What is the SMILES notation for (1-hexadecylpiperidin-4-yl)-[3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone?
The canonical SMILES for (1-hexadecylpiperidin-4-yl)-[3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone is CCCCCCCCCCCCCCCCN1CCC(C(=O)N2CCC(OCc3cc(NCC(F)(F)F)cc(C(F)(F)F)c3)C(c3ccccc3)C2)CC1.
What is the InChIKey of (1-hexadecylpiperidin-4-yl)-[3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone?
The InChIKey is VLQOYKIIDQCYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H63F6N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-51-25-21-36(22-26-51)41(53)52-27-23-40(39(31-52)35-19-16-15-17-20-35)54-32-34-28-37(43(47,48)49)30-38(29-34)50-33-42(44,45)46/h15-17,19-20,28-30,36,39-40,50H,2-14,18,21-27,31-33H2,1H3.
What are the key properties of (1-hexadecylpiperidin-4-yl)-[3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone?
(1-hexadecylpiperidin-4-yl)-[3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone has a molecular weight of 767.98 g/mol, XLogP of 11.77, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hexadecylpiperidin-4-yl)-[3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone is sourced from PubChem (CID 87692397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).