N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylfuran-2-carboxamide

C37H34ClF3N2O3 — CID 10153440

IUPACN-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylfuran-2-carboxamide
SMILESCN(C(=O)c1ccco1)c1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C37H34ClF3N2O3/c1-42(36(44)34-20-10-22-46-34)30-17-9-18-31(24-30)45-23-11-21-43(25-29-16-8-19-33(35(29)38)37(39,40)41)26-32(27-12-4-2-5-13-27)28-14-6-3-7-15-28/h2-10,12-20,22,24,32H,11,21,23,25-26H2,1H3
InChIKeyKDRZFIMCHQPUOZ-UHFFFAOYSA-N
MW647.14 g/mol
LogP9.33
Rot. Bonds13

About N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylfuran-2-carboxamide

N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylfuran-2-carboxamide (PubChem CID 10153440) has the molecular formula C37H34ClF3N2O3 and a molecular weight of 647.14 g/mol. Its IUPAC name is N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylfuran-2-carboxamide
PubChem CID10153440
Molecular FormulaC37H34ClF3N2O3
Molecular Weight647.14 g/mol
Exact Mass646.22
IUPAC NameN-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylfuran-2-carboxamide
SMILESCN(C(=O)c1ccco1)c1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C37H34ClF3N2O3/c1-42(36(44)34-20-10-22-46-34)30-17-9-18-31(24-30)45-23-11-21-43(25-29-16-8-19-33(35(29)38)37(39,40)41)26-32(27-12-4-2-5-13-27)28-14-6-3-7-15-28/h2-10,12-20,22,24,32H,11,21,23,25-26H2,1H3
InChIKeyKDRZFIMCHQPUOZ-UHFFFAOYSA-N
XLogP9.33
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.14
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylfuran-2-carboxamide?
The IUPAC name of N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylfuran-2-carboxamide (CID 10153440) is N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylfuran-2-carboxamide.
What is the SMILES notation for N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylfuran-2-carboxamide?
The canonical SMILES for N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylfuran-2-carboxamide is CN(C(=O)c1ccco1)c1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylfuran-2-carboxamide?
The InChIKey is KDRZFIMCHQPUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34ClF3N2O3/c1-42(36(44)34-20-10-22-46-34)30-17-9-18-31(24-30)45-23-11-21-43(25-29-16-8-19-33(35(29)38)37(39,40)41)26-32(27-12-4-2-5-13-27)28-14-6-3-7-15-28/h2-10,12-20,22,24,32H,11,21,23,25-26H2,1H3.
What are the key properties of N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylfuran-2-carboxamide?
N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylfuran-2-carboxamide has a molecular weight of 647.14 g/mol, XLogP of 9.33, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylfuran-2-carboxamide is sourced from PubChem (CID 10153440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).