2,2,2-trifluoro-N-[2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide

C36H44F3N3O5 — CID 21253809

IUPAC2,2,2-trifluoro-N-[2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide
SMILESCOc1ccccc1COCCCOc1ccc(C2CCNCC2OCc2ccc3c(c2)N(CCNC(=O)C(F)(F)F)CCC3)cc1
InChIInChI=1S/C36H44F3N3O5/c1-44-33-8-3-2-6-29(33)25-45-20-5-21-46-30-13-11-27(12-14-30)31-15-16-40-23-34(31)47-24-26-9-10-28-7-4-18-42(32(28)22-26)19-17-41-35(43)36(37,38)39/h2-3,6,8-14,22,31,34,40H,4-5,7,15-21,23-25H2,1H3,(H,41,43)
InChIKeyAMPXPINEWPNXON-UHFFFAOYSA-N
MW655.76 g/mol
LogP5.77
Rot. Bonds15

About 2,2,2-trifluoro-N-[2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide

2,2,2-trifluoro-N-[2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide (PubChem CID 21253809) has the molecular formula C36H44F3N3O5 and a molecular weight of 655.76 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide
PubChem CID21253809
Molecular FormulaC36H44F3N3O5
Molecular Weight655.76 g/mol
Exact Mass655.32
IUPAC Name2,2,2-trifluoro-N-[2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide
SMILESCOc1ccccc1COCCCOc1ccc(C2CCNCC2OCc2ccc3c(c2)N(CCNC(=O)C(F)(F)F)CCC3)cc1
InChIInChI=1S/C36H44F3N3O5/c1-44-33-8-3-2-6-29(33)25-45-20-5-21-46-30-13-11-27(12-14-30)31-15-16-40-23-34(31)47-24-26-9-10-28-7-4-18-42(32(28)22-26)19-17-41-35(43)36(37,38)39/h2-3,6,8-14,22,31,34,40H,4-5,7,15-21,23-25H2,1H3,(H,41,43)
InChIKeyAMPXPINEWPNXON-UHFFFAOYSA-N
XLogP5.77
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.76
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-N-[2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide 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 2,2,2-trifluoro-N-[2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide (CID 21253809) is 2,2,2-trifluoro-N-[2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide is COc1ccccc1COCCCOc1ccc(C2CCNCC2OCc2ccc3c(c2)N(CCNC(=O)C(F)(F)F)CCC3)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide?
The InChIKey is AMPXPINEWPNXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F3N3O5/c1-44-33-8-3-2-6-29(33)25-45-20-5-21-46-30-13-11-27(12-14-30)31-15-16-40-23-34(31)47-24-26-9-10-28-7-4-18-42(32(28)22-26)19-17-41-35(43)36(37,38)39/h2-3,6,8-14,22,31,34,40H,4-5,7,15-21,23-25H2,1H3,(H,41,43).
What are the key properties of 2,2,2-trifluoro-N-[2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide?
2,2,2-trifluoro-N-[2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide has a molecular weight of 655.76 g/mol, XLogP of 5.77, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide is sourced from PubChem (CID 21253809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).