N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-[2-[(2-hydroxyacetyl)amino]ethoxy]thiophene-2-carbonyl]-4-[(4-fluorophenyl)methylamino]piperidine-4-carboxamide

C34H32Cl3FN4O5S — CID 66697809

IUPACN-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-[2-[(2-hydroxyacetyl)amino]ethoxy]thiophene-2-carbonyl]-4-[(4-fluorophenyl)methylamino]piperidine-4-carboxamide
SMILESO=C(CO)NCCOc1c(C(=O)NC(=O)C2(NCc3ccc(F)cc3)CCNCC2)sc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C34H32Cl3FN4O5S/c35-22-5-3-21(4-6-22)28-29(47-16-15-40-27(44)19-43)31(48-30(28)25-10-7-23(36)17-26(25)37)32(45)42-33(46)34(11-13-39-14-12-34)41-18-20-1-8-24(38)9-2-20/h1-10,17,39,41,43H,11-16,18-19H2,(H,40,44)(H,42,45,46)
InChIKeyFZVGJDYXYPWSDH-UHFFFAOYSA-N
MW734.08 g/mol
LogP5.84
Rot. Bonds12

About N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-[2-[(2-hydroxyacetyl)amino]ethoxy]thiophene-2-carbonyl]-4-[(4-fluorophenyl)methylamino]piperidine-4-carboxamide

N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-[2-[(2-hydroxyacetyl)amino]ethoxy]thiophene-2-carbonyl]-4-[(4-fluorophenyl)methylamino]piperidine-4-carboxamide (PubChem CID 66697809) has the molecular formula C34H32Cl3FN4O5S and a molecular weight of 734.08 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-[2-[(2-hydroxyacetyl)amino]ethoxy]thiophene-2-carbonyl]-4-[(4-fluorophenyl)methylamino]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-[2-[(2-hydroxyacetyl)amino]ethoxy]thiophene-2-carbonyl]-4-[(4-fluorophenyl)methylamino]piperidine-4-carboxamide
PubChem CID66697809
Molecular FormulaC34H32Cl3FN4O5S
Molecular Weight734.08 g/mol
Exact Mass732.11
IUPAC NameN-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-[2-[(2-hydroxyacetyl)amino]ethoxy]thiophene-2-carbonyl]-4-[(4-fluorophenyl)methylamino]piperidine-4-carboxamide
SMILESO=C(CO)NCCOc1c(C(=O)NC(=O)C2(NCc3ccc(F)cc3)CCNCC2)sc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C34H32Cl3FN4O5S/c35-22-5-3-21(4-6-22)28-29(47-16-15-40-27(44)19-43)31(48-30(28)25-10-7-23(36)17-26(25)37)32(45)42-33(46)34(11-13-39-14-12-34)41-18-20-1-8-24(38)9-2-20/h1-10,17,39,41,43H,11-16,18-19H2,(H,40,44)(H,42,45,46)
InChIKeyFZVGJDYXYPWSDH-UHFFFAOYSA-N
XLogP5.84
TPSA128.79 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.08
LogP ≤ 55.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide
CID 66697779
N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carbonyl]-4-(4,4-difluoropiperidin-1-yl)piperidine-4-carboxamide
CID 91245962
N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfanylpropoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide
CID 67184316
N-[2-(2-chloro-4-fluorophenoxy)ethyl]-2-(4-chlorophenyl)acetamide
CID 113102946
2-(5-chloro-2-fluorophenyl)-N-(2-hydroxyethyl)acetamide
CID 82475017
N-[(4-chlorophenyl)methyl]-2-(2,4-dichlorophenyl)acetamide
CID 1226021
1-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]urea
CID 108988923
2-(4-chlorophenyl)-N-[2-(2,4,6-trimethylphenoxy)ethyl]acetamide
CID 113101342
2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 113201465
4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dimethylidenethiane-4-carboxamide
CID 123590306
6-chloro-N-[(4-fluorophenyl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide
CID 50846058
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9260239

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-[2-[(2-hydroxyacetyl)amino]ethoxy]thiophene-2-carbonyl]-4-[(4-fluorophenyl)methylamino]piperidine-4-carboxamide?
The IUPAC name of N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-[2-[(2-hydroxyacetyl)amino]ethoxy]thiophene-2-carbonyl]-4-[(4-fluorophenyl)methylamino]piperidine-4-carboxamide (CID 66697809) is N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-[2-[(2-hydroxyacetyl)amino]ethoxy]thiophene-2-carbonyl]-4-[(4-fluorophenyl)methylamino]piperidine-4-carboxamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-[2-[(2-hydroxyacetyl)amino]ethoxy]thiophene-2-carbonyl]-4-[(4-fluorophenyl)methylamino]piperidine-4-carboxamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-[2-[(2-hydroxyacetyl)amino]ethoxy]thiophene-2-carbonyl]-4-[(4-fluorophenyl)methylamino]piperidine-4-carboxamide is O=C(CO)NCCOc1c(C(=O)NC(=O)C2(NCc3ccc(F)cc3)CCNCC2)sc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-[2-[(2-hydroxyacetyl)amino]ethoxy]thiophene-2-carbonyl]-4-[(4-fluorophenyl)methylamino]piperidine-4-carboxamide?
The InChIKey is FZVGJDYXYPWSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32Cl3FN4O5S/c35-22-5-3-21(4-6-22)28-29(47-16-15-40-27(44)19-43)31(48-30(28)25-10-7-23(36)17-26(25)37)32(45)42-33(46)34(11-13-39-14-12-34)41-18-20-1-8-24(38)9-2-20/h1-10,17,39,41,43H,11-16,18-19H2,(H,40,44)(H,42,45,46).
What are the key properties of N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-[2-[(2-hydroxyacetyl)amino]ethoxy]thiophene-2-carbonyl]-4-[(4-fluorophenyl)methylamino]piperidine-4-carboxamide?
N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-[2-[(2-hydroxyacetyl)amino]ethoxy]thiophene-2-carbonyl]-4-[(4-fluorophenyl)methylamino]piperidine-4-carboxamide has a molecular weight of 734.08 g/mol, XLogP of 5.84, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-[2-[(2-hydroxyacetyl)amino]ethoxy]thiophene-2-carbonyl]-4-[(4-fluorophenyl)methylamino]piperidine-4-carboxamide is sourced from PubChem (CID 66697809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).