4-[(N-[2-(2,6-dichlorophenyl)acetyl]-4-piperidin-1-ylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide

C28H27Cl2N7O2 — CID 22501963

IUPAC4-[(N-[2-(2,6-dichlorophenyl)acetyl]-4-piperidin-1-ylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Cc2c(Cl)cccc2Cl)c2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C28H27Cl2N7O2/c29-24-5-4-6-25(30)23(24)17-26(38)37(22-13-11-21(12-14-22)36-15-2-1-3-16-36)18-19-7-9-20(10-8-19)27(39)31-28-32-34-35-33-28/h4-14H,1-3,15-18H2,(H2,31,32,33,34,35,39)
InChIKeyCRFSRVOTZAWLLI-UHFFFAOYSA-N
MW564.48 g/mol
LogP5.53
Rot. Bonds8

About 4-[(N-[2-(2,6-dichlorophenyl)acetyl]-4-piperidin-1-ylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[(N-[2-(2,6-dichlorophenyl)acetyl]-4-piperidin-1-ylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 22501963) has the molecular formula C28H27Cl2N7O2 and a molecular weight of 564.48 g/mol. Its IUPAC name is 4-[(N-[2-(2,6-dichlorophenyl)acetyl]-4-piperidin-1-ylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[(N-[2-(2,6-dichlorophenyl)acetyl]-4-piperidin-1-ylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID22501963
Molecular FormulaC28H27Cl2N7O2
Molecular Weight564.48 g/mol
Exact Mass563.16
IUPAC Name4-[(N-[2-(2,6-dichlorophenyl)acetyl]-4-piperidin-1-ylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Cc2c(Cl)cccc2Cl)c2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C28H27Cl2N7O2/c29-24-5-4-6-25(30)23(24)17-26(38)37(22-13-11-21(12-14-22)36-15-2-1-3-16-36)18-19-7-9-20(10-8-19)27(39)31-28-32-34-35-33-28/h4-14H,1-3,15-18H2,(H2,31,32,33,34,35,39)
InChIKeyCRFSRVOTZAWLLI-UHFFFAOYSA-N
XLogP5.53
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.48
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(N-[2-(2,6-dichlorophenyl)acetyl]-4-piperidin-1-ylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[(N-[2-(2,6-dichlorophenyl)acetyl]-4-piperidin-1-ylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 22501963) is 4-[(N-[2-(2,6-dichlorophenyl)acetyl]-4-piperidin-1-ylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[(N-[2-(2,6-dichlorophenyl)acetyl]-4-piperidin-1-ylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[(N-[2-(2,6-dichlorophenyl)acetyl]-4-piperidin-1-ylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide is O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Cc2c(Cl)cccc2Cl)c2ccc(N3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[(N-[2-(2,6-dichlorophenyl)acetyl]-4-piperidin-1-ylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is CRFSRVOTZAWLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N7O2/c29-24-5-4-6-25(30)23(24)17-26(38)37(22-13-11-21(12-14-22)36-15-2-1-3-16-36)18-19-7-9-20(10-8-19)27(39)31-28-32-34-35-33-28/h4-14H,1-3,15-18H2,(H2,31,32,33,34,35,39).
What are the key properties of 4-[(N-[2-(2,6-dichlorophenyl)acetyl]-4-piperidin-1-ylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[(N-[2-(2,6-dichlorophenyl)acetyl]-4-piperidin-1-ylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 564.48 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-[2-(2,6-dichlorophenyl)acetyl]-4-piperidin-1-ylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 22501963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).