N-[2,2-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[1,1,1-trifluoro-2-methoxy-5-(3-methylphenyl)-2-trimethylsilyloxypentan-3-yl]oxyphenyl]propan-1-amine;methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-(3-methylphenyl)butanoate

C76H87Cl4F3N2O6Si — CID 90877788

IUPACN-[2,2-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[1,1,1-trifluoro-2-methoxy-5-(3-methylphenyl)-2-trimethylsilyloxypentan-3-yl]oxyphenyl]propan-1-amine;methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-(3-methylphenyl)butanoate
SMILESCOC(=O)C(CCc1cccc(C)c1)Oc1ccc(CCCN(C)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.COC(O[Si](C)(C)C)(C(CCc1cccc(C)c1)Oc1ccc(CCCN(C)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(F)(F)F
InChIInChI=1S/C40H48Cl2F3NO3Si.C36H39Cl2NO3/c1-29-9-7-10-31(27-29)14-25-38(39(47-3,40(43,44)45)49-50(4,5)6)48-36-23-12-30(13-24-36)11-8-26-46(2)28-37(32-15-19-34(41)20-16-32)33-17-21-35(42)22-18-33;1-26-6-4-7-28(24-26)11-22-35(36(40)41-3)42-33-20-9-27(10-21-33)8-5-23-39(2)25-34(29-12-16-31(37)17-13-29)30-14-18-32(38)19-15-30/h7,9-10,12-13,15-24,27,37-38H,8,11,14,25-26,28H2,1-6H3;4,6-7,9-10,12-21,24,34-35H,5,8,11,22-23,25H2,1-3H3
InChIKeyIPJYMDHLTPCVQN-UHFFFAOYSA-N
MW1351.43 g/mol
LogP19.69
Rot. Bonds31

About N-[2,2-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[1,1,1-trifluoro-2-methoxy-5-(3-methylphenyl)-2-trimethylsilyloxypentan-3-yl]oxyphenyl]propan-1-amine;methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-(3-methylphenyl)butanoate

N-[2,2-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[1,1,1-trifluoro-2-methoxy-5-(3-methylphenyl)-2-trimethylsilyloxypentan-3-yl]oxyphenyl]propan-1-amine;methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-(3-methylphenyl)butanoate (PubChem CID 90877788) has the molecular formula C76H87Cl4F3N2O6Si and a molecular weight of 1351.43 g/mol. Its IUPAC name is N-[2,2-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[1,1,1-trifluoro-2-methoxy-5-(3-methylphenyl)-2-trimethylsilyloxypentan-3-yl]oxyphenyl]propan-1-amine;methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-(3-methylphenyl)butanoate.

Molecular Properties

Compound NameN-[2,2-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[1,1,1-trifluoro-2-methoxy-5-(3-methylphenyl)-2-trimethylsilyloxypentan-3-yl]oxyphenyl]propan-1-amine;methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-(3-methylphenyl)butanoate
PubChem CID90877788
Molecular FormulaC76H87Cl4F3N2O6Si
Molecular Weight1351.43 g/mol
Exact Mass1348.50
IUPAC NameN-[2,2-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[1,1,1-trifluoro-2-methoxy-5-(3-methylphenyl)-2-trimethylsilyloxypentan-3-yl]oxyphenyl]propan-1-amine;methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-(3-methylphenyl)butanoate
SMILESCOC(=O)C(CCc1cccc(C)c1)Oc1ccc(CCCN(C)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.COC(O[Si](C)(C)C)(C(CCc1cccc(C)c1)Oc1ccc(CCCN(C)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(F)(F)F
InChIInChI=1S/C40H48Cl2F3NO3Si.C36H39Cl2NO3/c1-29-9-7-10-31(27-29)14-25-38(39(47-3,40(43,44)45)49-50(4,5)6)48-36-23-12-30(13-24-36)11-8-26-46(2)28-37(32-15-19-34(41)20-16-32)33-17-21-35(42)22-18-33;1-26-6-4-7-28(24-26)11-22-35(36(40)41-3)42-33-20-9-27(10-21-33)8-5-23-39(2)25-34(29-12-16-31(37)17-13-29)30-14-18-32(38)19-15-30/h7,9-10,12-13,15-24,27,37-38H,8,11,14,25-26,28H2,1-6H3;4,6-7,9-10,12-21,24,34-35H,5,8,11,22-23,25H2,1-3H3
InChIKeyIPJYMDHLTPCVQN-UHFFFAOYSA-N
XLogP19.69
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001351.43
LogP ≤ 519.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[2,2-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[1,1,1-trifluoro-2-methoxy-5-(3-methylphenyl)-2-trimethylsilyloxypentan-3-yl]oxyphenyl]propan-1-amine;methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-(3-methylphenyl)butanoate 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

tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-methoxy-4-oxobutyl]benzoate;tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-methoxy-4-trimethylsilyloxypentyl]benzoate
CID 157141901
tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-methoxy-4-trimethylsilyloxypentyl]benzoate;tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-oxopentyl]benzoate
CID 159863871
methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-methoxyacetate
CID 20820635
3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one
CID 22949900
N-[1,1-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[(2S)-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-yl]oxyphenyl]propan-1-amine
CID 70149478
3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoic acid
CID 10210975
4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-oxopropoxy]benzoic acid
CID 10121593
3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-1-(4-methylphenoxy)butan-2-one;4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-2-oxobutoxy]benzoic acid
CID 91568815
methyl 2-(4-chlorophenoxy)pentanoate
CID 15744144
methyl 2-amino-4-(3-methylphenyl)butanoate
CID 116851529
3-[4-[2-azido-3-(4-methylphenoxy)propoxy]phenyl]-N-[2,2-bis(4-chlorophenyl)ethyl]-N-methylpropan-1-amine;1-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-(4-methylphenoxy)propan-2-ol
CID 90909531
3-[3-(4-chlorophenyl)propyl-methylamino]propanoic acid
CID 19776431

Frequently Asked Questions

What is the IUPAC name of N-[2,2-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[1,1,1-trifluoro-2-methoxy-5-(3-methylphenyl)-2-trimethylsilyloxypentan-3-yl]oxyphenyl]propan-1-amine;methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-(3-methylphenyl)butanoate?
The IUPAC name of N-[2,2-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[1,1,1-trifluoro-2-methoxy-5-(3-methylphenyl)-2-trimethylsilyloxypentan-3-yl]oxyphenyl]propan-1-amine;methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-(3-methylphenyl)butanoate (CID 90877788) is N-[2,2-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[1,1,1-trifluoro-2-methoxy-5-(3-methylphenyl)-2-trimethylsilyloxypentan-3-yl]oxyphenyl]propan-1-amine;methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-(3-methylphenyl)butanoate.
What is the SMILES notation for N-[2,2-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[1,1,1-trifluoro-2-methoxy-5-(3-methylphenyl)-2-trimethylsilyloxypentan-3-yl]oxyphenyl]propan-1-amine;methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-(3-methylphenyl)butanoate?
The canonical SMILES for N-[2,2-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[1,1,1-trifluoro-2-methoxy-5-(3-methylphenyl)-2-trimethylsilyloxypentan-3-yl]oxyphenyl]propan-1-amine;methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-(3-methylphenyl)butanoate is COC(=O)C(CCc1cccc(C)c1)Oc1ccc(CCCN(C)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.COC(O[Si](C)(C)C)(C(CCc1cccc(C)c1)Oc1ccc(CCCN(C)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(F)(F)F.
What is the InChIKey of N-[2,2-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[1,1,1-trifluoro-2-methoxy-5-(3-methylphenyl)-2-trimethylsilyloxypentan-3-yl]oxyphenyl]propan-1-amine;methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-(3-methylphenyl)butanoate?
The InChIKey is IPJYMDHLTPCVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48Cl2F3NO3Si.C36H39Cl2NO3/c1-29-9-7-10-31(27-29)14-25-38(39(47-3,40(43,44)45)49-50(4,5)6)48-36-23-12-30(13-24-36)11-8-26-46(2)28-37(32-15-19-34(41)20-16-32)33-17-21-35(42)22-18-33;1-26-6-4-7-28(24-26)11-22-35(36(40)41-3)42-33-20-9-27(10-21-33)8-5-23-39(2)25-34(29-12-16-31(37)17-13-29)30-14-18-32(38)19-15-30/h7,9-10,12-13,15-24,27,37-38H,8,11,14,25-26,28H2,1-6H3;4,6-7,9-10,12-21,24,34-35H,5,8,11,22-23,25H2,1-3H3.
What are the key properties of N-[2,2-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[1,1,1-trifluoro-2-methoxy-5-(3-methylphenyl)-2-trimethylsilyloxypentan-3-yl]oxyphenyl]propan-1-amine;methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-(3-methylphenyl)butanoate?
N-[2,2-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[1,1,1-trifluoro-2-methoxy-5-(3-methylphenyl)-2-trimethylsilyloxypentan-3-yl]oxyphenyl]propan-1-amine;methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-(3-methylphenyl)butanoate has a molecular weight of 1351.43 g/mol, XLogP of 19.69, 31 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[1,1,1-trifluoro-2-methoxy-5-(3-methylphenyl)-2-trimethylsilyloxypentan-3-yl]oxyphenyl]propan-1-amine;methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-(3-methylphenyl)butanoate is sourced from PubChem (CID 90877788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).