3-[3-[[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-propan-2-ylaniline

C34H38ClF2N2OP — CID 142814697

IUPAC3-[3-[[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-propan-2-ylaniline
SMILESCC(C)Nc1cccc(OCCCN(Cc2cccc(C(F)(F)P)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C34H38ClF2N2OP/c1-25(2)38-29-17-10-18-30(22-29)40-21-11-20-39(23-28-16-9-19-32(33(28)35)34(36,37)41)24-31(26-12-5-3-6-13-26)27-14-7-4-8-15-27/h3-10,12-19,22,25,31,38H,11,20-21,23-24,41H2,1-2H3
InChIKeyQURVKZUTZOHJNK-UHFFFAOYSA-N
MW595.11 g/mol
LogP9.19
Rot. Bonds14

About 3-[3-[[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-propan-2-ylaniline

3-[3-[[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-propan-2-ylaniline (PubChem CID 142814697) has the molecular formula C34H38ClF2N2OP and a molecular weight of 595.11 g/mol. Its IUPAC name is 3-[3-[[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-propan-2-ylaniline.

Molecular Properties

Compound Name3-[3-[[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-propan-2-ylaniline
PubChem CID142814697
Molecular FormulaC34H38ClF2N2OP
Molecular Weight595.11 g/mol
Exact Mass594.24
IUPAC Name3-[3-[[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-propan-2-ylaniline
SMILESCC(C)Nc1cccc(OCCCN(Cc2cccc(C(F)(F)P)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C34H38ClF2N2OP/c1-25(2)38-29-17-10-18-30(22-29)40-21-11-20-39(23-28-16-9-19-32(33(28)35)34(36,37)41)24-31(26-12-5-3-6-13-26)27-14-7-4-8-15-27/h3-10,12-19,22,25,31,38H,11,20-21,23-24,41H2,1-2H3
InChIKeyQURVKZUTZOHJNK-UHFFFAOYSA-N
XLogP9.19
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.11
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-[[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-propan-2-ylaniline with MolForge

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

Launch Full Analysis

Related Compounds

3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-propan-2-ylaniline
CID 10196733
(2S)-2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethylamino]propanoic acid
CID 69254334
[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]methanol
CID 59701399
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-ethylacetamide
CID 10372017
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1-methoxypropan-2-yl)acetamide
CID 10009845
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetaldehyde
CID 86598296
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]benzonitrile
CID 10239707
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]butanamide
CID 91084669
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118224526
6-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]hexan-1-amine
CID 69254388
N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylacetamide;hydrochloride
CID 69253764
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]acetic acid;2-methylpropane
CID 142814704

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-propan-2-ylaniline?
The IUPAC name of 3-[3-[[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-propan-2-ylaniline (CID 142814697) is 3-[3-[[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-propan-2-ylaniline.
What is the SMILES notation for 3-[3-[[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-propan-2-ylaniline?
The canonical SMILES for 3-[3-[[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-propan-2-ylaniline is CC(C)Nc1cccc(OCCCN(Cc2cccc(C(F)(F)P)c2Cl)CC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-[3-[[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-propan-2-ylaniline?
The InChIKey is QURVKZUTZOHJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClF2N2OP/c1-25(2)38-29-17-10-18-30(22-29)40-21-11-20-39(23-28-16-9-19-32(33(28)35)34(36,37)41)24-31(26-12-5-3-6-13-26)27-14-7-4-8-15-27/h3-10,12-19,22,25,31,38H,11,20-21,23-24,41H2,1-2H3.
What are the key properties of 3-[3-[[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-propan-2-ylaniline?
3-[3-[[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-propan-2-ylaniline has a molecular weight of 595.11 g/mol, XLogP of 9.19, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-chloro-3-[difluoro(phosphanyl)methyl]phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-propan-2-ylaniline is sourced from PubChem (CID 142814697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).