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

C33H34ClF3N2O3S — CID 10196995

IUPACN-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)S(C)(=O)=O
InChIInChI=1S/C33H34ClF3N2O3S/c1-38(43(2,40)41)28-17-10-18-29(22-28)42-21-11-20-39(23-27-16-9-19-31(32(27)34)33(35,36)37)24-30(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-10,12-19,22,30H,11,20-21,23-24H2,1-2H3
InChIKeyKTMLUUSEGKBIJX-UHFFFAOYSA-N
MW631.16 g/mol
LogP7.86
Rot. Bonds13

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

N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylmethanesulfonamide (PubChem CID 10196995) has the molecular formula C33H34ClF3N2O3S and a molecular weight of 631.16 g/mol. Its IUPAC name is N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylmethanesulfonamide
PubChem CID10196995
Molecular FormulaC33H34ClF3N2O3S
Molecular Weight631.16 g/mol
Exact Mass630.19
IUPAC NameN-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)S(C)(=O)=O
InChIInChI=1S/C33H34ClF3N2O3S/c1-38(43(2,40)41)28-17-10-18-29(22-28)42-21-11-20-39(23-27-16-9-19-31(32(27)34)33(35,36)37)24-30(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-10,12-19,22,30H,11,20-21,23-24H2,1-2H3
InChIKeyKTMLUUSEGKBIJX-UHFFFAOYSA-N
XLogP7.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.16
LogP ≤ 57.86
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-methylmethanesulfonamide?
The IUPAC name of N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylmethanesulfonamide (CID 10196995) is N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylmethanesulfonamide is CN(c1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)S(C)(=O)=O.
What is the InChIKey of N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylmethanesulfonamide?
The InChIKey is KTMLUUSEGKBIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF3N2O3S/c1-38(43(2,40)41)28-17-10-18-29(22-28)42-21-11-20-39(23-27-16-9-19-31(32(27)34)33(35,36)37)24-30(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-10,12-19,22,30H,11,20-21,23-24H2,1-2H3.
What are the key properties of N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylmethanesulfonamide?
N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylmethanesulfonamide has a molecular weight of 631.16 g/mol, XLogP of 7.86, 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-methylmethanesulfonamide is sourced from PubChem (CID 10196995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).