N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide

C30H25Cl3N2O3S — CID 66697779

IUPACN-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide
SMILESCOc1c(C(=O)NC(=O)C2(c3ccccc3)CCNCC2)sc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H25Cl3N2O3S/c1-38-25-24(18-7-9-20(31)10-8-18)26(22-12-11-21(32)17-23(22)33)39-27(25)28(36)35-29(37)30(13-15-34-16-14-30)19-5-3-2-4-6-19/h2-12,17,34H,13-16H2,1H3,(H,35,36,37)
InChIKeyLZGHUWJGVYLUAF-UHFFFAOYSA-N
MW599.97 g/mol
LogP7.63
Rot. Bonds6

About N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide

N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide (PubChem CID 66697779) has the molecular formula C30H25Cl3N2O3S and a molecular weight of 599.97 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide
PubChem CID66697779
Molecular FormulaC30H25Cl3N2O3S
Molecular Weight599.97 g/mol
Exact Mass598.07
IUPAC NameN-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide
SMILESCOc1c(C(=O)NC(=O)C2(c3ccccc3)CCNCC2)sc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H25Cl3N2O3S/c1-38-25-24(18-7-9-20(31)10-8-18)26(22-12-11-21(32)17-23(22)33)39-27(25)28(36)35-29(37)30(13-15-34-16-14-30)19-5-3-2-4-6-19/h2-12,17,34H,13-16H2,1H3,(H,35,36,37)
InChIKeyLZGHUWJGVYLUAF-UHFFFAOYSA-N
XLogP7.63
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.97
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-aminopropoxy)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)thiophene-2-carbonyl]-4-cyclohexylpiperidine-4-carboxamide
CID 66697761
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
N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfanylpropoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide
CID 67184316
1-[3-(2-aminoethoxy)-5-(2-chlorophenyl)-4-(4-chlorophenyl)thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide
CID 46917289
methyl 4-bromo-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carboxylate
CID 67502528
1-[5-(2,4-dichlorophenyl)-4-(4-hydroxyphenyl)thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide
CID 67299848
fluoro 4-(4-chlorophenyl)piperidine-4-carboxylate
CID 143493859
N-ethylsulfonyl-4-phenylpiperidine-4-carboxamide
CID 103307088
(4-phenylpiperidin-4-yl) 2,4,6-trichlorobenzoate
CID 167316403
(4-phenylpiperidin-4-yl) 4-chloro-2-methoxybenzoate
CID 167315777
4-phenyl-N-piperazin-1-ylpiperidine-4-carboxamide
CID 70118904
(4-methylphenyl)-(4-phenylpiperidin-4-yl)methanone
CID 116561849

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide?
The IUPAC name of N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide (CID 66697779) is N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide is COc1c(C(=O)NC(=O)C2(c3ccccc3)CCNCC2)sc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide?
The InChIKey is LZGHUWJGVYLUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl3N2O3S/c1-38-25-24(18-7-9-20(31)10-8-18)26(22-12-11-21(32)17-23(22)33)39-27(25)28(36)35-29(37)30(13-15-34-16-14-30)19-5-3-2-4-6-19/h2-12,17,34H,13-16H2,1H3,(H,35,36,37).
What are the key properties of N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide?
N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide has a molecular weight of 599.97 g/mol, XLogP of 7.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 66697779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).