N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide

C43H47ClFN7O4 — CID 170165604

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide (PubChem CID 170165604) has the molecular formula C43H47ClFN7O4 and a molecular weight of 780.35 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
• PubChem CID: 170165604
• Molecular Formula: C43H47ClFN7O4
• Molecular Weight: 780.35 g/mol
• Exact Mass: 779.34
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
• SMILES: N#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCC(n6ccc7c(N8CCC(=O)NC8=O)cccc76)CC5)CC4)c(F)c3)CC2)cc1Cl
• InChI: InChI=1S/C43H47ClFN7O4/c44-36-25-34(8-4-30(36)26-46)56-33-9-6-31(7-10-33)47-42(54)29-5-11-40(37(45)24-29)50-20-12-28(13-21-50)27-49-18-14-32(15-19-49)51-22-16-35-38(51)2-1-3-39(35)52-23-17-41(53)48-43(52)55/h1-5,8,11,16,22,24-25,28,31-33H,6-7,9-10,12-15,17-21,23,27H2,(H,47,54)(H,48,53,55)
• InChIKey: SXPSJWLPLYYLFG-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 122.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.35
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide (CID 170165604) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide.

What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide?

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide is N#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCC(n6ccc7c(N8CCC(=O)NC8=O)cccc76)CC5)CC4)c(F)c3)CC2)cc1Cl.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide?

The InChIKey is SXPSJWLPLYYLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47ClFN7O4/c44-36-25-34(8-4-30(36)26-46)56-33-9-6-31(7-10-33)47-42(54)29-5-11-40(37(45)24-29)50-20-12-28(13-21-50)27-49-18-14-32(15-19-49)51-22-16-35-38(51)2-1-3-39(35)52-23-17-41(53)48-43(52)55/h1-5,8,11,16,22,24-25,28,31-33H,6-7,9-10,12-15,17-21,23,27H2,(H,47,54)(H,48,53,55).

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide?

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide has a molecular weight of 780.35 g/mol, XLogP of 7.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide is sourced from PubChem (CID 170165604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).