N-[3-[[1-(3,5-dichlorophenyl)-2-(4-fluorophenyl)ethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide

C37H29Cl2FN6O2S — CID 166344919

About N-[3-[[1-(3,5-dichlorophenyl)-2-(4-fluorophenyl)ethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide

N-[3-[[1-(3,5-dichlorophenyl)-2-(4-fluorophenyl)ethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide (PubChem CID 166344919) has the molecular formula C37H29Cl2FN6O2S and a molecular weight of 711.65 g/mol. Its IUPAC name is N-[3-[[1-(3,5-dichlorophenyl)-2-(4-fluorophenyl)ethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[1-(3,5-dichlorophenyl)-2-(4-fluorophenyl)ethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 166344919
• Molecular Formula: C37H29Cl2FN6O2S
• Molecular Weight: 711.65 g/mol
• Exact Mass: 710.14
• IUPAC Name: N-[3-[[1-(3,5-dichlorophenyl)-2-(4-fluorophenyl)ethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide
• SMILES: O=C(NC1CC(C(=O)NC(Cc2ccc(F)cc2)c2cc(Cl)cc(Cl)c2)C1)c1cncc(-n2cc(-c3ccc(-c4ccccc4)s3)nn2)c1
• InChI: InChI=1S/C37H29Cl2FN6O2S/c38-27-13-24(14-28(39)18-27)32(12-22-6-8-29(40)9-7-22)43-36(47)25-15-30(16-25)42-37(48)26-17-31(20-41-19-26)46-21-33(44-45-46)35-11-10-34(49-35)23-4-2-1-3-5-23/h1-11,13-14,17-21,25,30,32H,12,15-16H2,(H,42,48)(H,43,47)
• InChIKey: KLVIBHQEPJRLFO-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.65
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-(3,5-dichlorophenyl)-2-(4-fluorophenyl)ethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[3-[[1-(3,5-dichlorophenyl)-2-(4-fluorophenyl)ethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide (CID 166344919) is N-[3-[[1-(3,5-dichlorophenyl)-2-(4-fluorophenyl)ethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-[[1-(3,5-dichlorophenyl)-2-(4-fluorophenyl)ethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-[[1-(3,5-dichlorophenyl)-2-(4-fluorophenyl)ethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide is O=C(NC1CC(C(=O)NC(Cc2ccc(F)cc2)c2cc(Cl)cc(Cl)c2)C1)c1cncc(-n2cc(-c3ccc(-c4ccccc4)s3)nn2)c1.

What is the InChIKey of N-[3-[[1-(3,5-dichlorophenyl)-2-(4-fluorophenyl)ethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide?

The InChIKey is KLVIBHQEPJRLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29Cl2FN6O2S/c38-27-13-24(14-28(39)18-27)32(12-22-6-8-29(40)9-7-22)43-36(47)25-15-30(16-25)42-37(48)26-17-31(20-41-19-26)46-21-33(44-45-46)35-11-10-34(49-35)23-4-2-1-3-5-23/h1-11,13-14,17-21,25,30,32H,12,15-16H2,(H,42,48)(H,43,47).

What are the key properties of N-[3-[[1-(3,5-dichlorophenyl)-2-(4-fluorophenyl)ethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide?

N-[3-[[1-(3,5-dichlorophenyl)-2-(4-fluorophenyl)ethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide has a molecular weight of 711.65 g/mol, XLogP of 8.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[1-(3,5-dichlorophenyl)-2-(4-fluorophenyl)ethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 166344919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).