1-[4-(2,4-dichlorophenyl)-5-[4-(2-hydroxyethoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide

C31H28Cl2N2O4S — CID 44626064

IUPAC1-[4-(2,4-dichlorophenyl)-5-[4-(2-hydroxyethoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide
SMILESNC(=O)C1(c2ccccc2)CCN(C(=O)c2cc(-c3ccc(Cl)cc3Cl)c(-c3ccc(OCCO)cc3)s2)CC1
InChIInChI=1S/C31H28Cl2N2O4S/c32-22-8-11-24(26(33)18-22)25-19-27(40-28(25)20-6-9-23(10-7-20)39-17-16-36)29(37)35-14-12-31(13-15-35,30(34)38)21-4-2-1-3-5-21/h1-11,18-19,36H,12-17H2,(H2,34,38)
InChIKeyXNAIHOJJIYIFOW-UHFFFAOYSA-N
MW595.55 g/mol
LogP6.42
Rot. Bonds8

About 1-[4-(2,4-dichlorophenyl)-5-[4-(2-hydroxyethoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide

1-[4-(2,4-dichlorophenyl)-5-[4-(2-hydroxyethoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide (PubChem CID 44626064) has the molecular formula C31H28Cl2N2O4S and a molecular weight of 595.55 g/mol. Its IUPAC name is 1-[4-(2,4-dichlorophenyl)-5-[4-(2-hydroxyethoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(2,4-dichlorophenyl)-5-[4-(2-hydroxyethoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide
PubChem CID44626064
Molecular FormulaC31H28Cl2N2O4S
Molecular Weight595.55 g/mol
Exact Mass594.11
IUPAC Name1-[4-(2,4-dichlorophenyl)-5-[4-(2-hydroxyethoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide
SMILESNC(=O)C1(c2ccccc2)CCN(C(=O)c2cc(-c3ccc(Cl)cc3Cl)c(-c3ccc(OCCO)cc3)s2)CC1
InChIInChI=1S/C31H28Cl2N2O4S/c32-22-8-11-24(26(33)18-22)25-19-27(40-28(25)20-6-9-23(10-7-20)39-17-16-36)29(37)35-14-12-31(13-15-35,30(34)38)21-4-2-1-3-5-21/h1-11,18-19,36H,12-17H2,(H2,34,38)
InChIKeyXNAIHOJJIYIFOW-UHFFFAOYSA-N
XLogP6.42
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.55
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dichlorophenyl)-5-[4-(2-hydroxyethoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[4-(2,4-dichlorophenyl)-5-[4-(2-hydroxyethoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide (CID 44626064) is 1-[4-(2,4-dichlorophenyl)-5-[4-(2-hydroxyethoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(2,4-dichlorophenyl)-5-[4-(2-hydroxyethoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4-(2,4-dichlorophenyl)-5-[4-(2-hydroxyethoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide is NC(=O)C1(c2ccccc2)CCN(C(=O)c2cc(-c3ccc(Cl)cc3Cl)c(-c3ccc(OCCO)cc3)s2)CC1.
What is the InChIKey of 1-[4-(2,4-dichlorophenyl)-5-[4-(2-hydroxyethoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide?
The InChIKey is XNAIHOJJIYIFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2N2O4S/c32-22-8-11-24(26(33)18-22)25-19-27(40-28(25)20-6-9-23(10-7-20)39-17-16-36)29(37)35-14-12-31(13-15-35,30(34)38)21-4-2-1-3-5-21/h1-11,18-19,36H,12-17H2,(H2,34,38).
What are the key properties of 1-[4-(2,4-dichlorophenyl)-5-[4-(2-hydroxyethoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide?
1-[4-(2,4-dichlorophenyl)-5-[4-(2-hydroxyethoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide has a molecular weight of 595.55 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dichlorophenyl)-5-[4-(2-hydroxyethoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 44626064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).