N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]azetidine-1-carboxamide

C29H37F6N5O2 — CID 23140652

About N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]azetidine-1-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]azetidine-1-carboxamide (PubChem CID 23140652) has the molecular formula C29H37F6N5O2 and a molecular weight of 601.64 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]azetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]azetidine-1-carboxamide
• PubChem CID: 23140652
• Molecular Formula: C29H37F6N5O2
• Molecular Weight: 601.64 g/mol
• Exact Mass: 601.29
• IUPAC Name: N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]azetidine-1-carboxamide
• SMILES: CCN(CC)CCOc1ccc(CN2CCN(C3CN(C(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)CC2)cc1
• InChI: InChI=1S/C29H37F6N5O2/c1-3-37(4-2)13-14-42-26-7-5-21(6-8-26)18-38-9-11-39(12-10-38)25-19-40(20-25)27(41)36-24-16-22(28(30,31)32)15-23(17-24)29(33,34)35/h5-8,15-17,25H,3-4,9-14,18-20H2,1-2H3,(H,36,41)
• InChIKey: UQPJEHBNEQHIBS-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 51.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.64
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]azetidine-1-carboxamide?

The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]azetidine-1-carboxamide (CID 23140652) is N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]azetidine-1-carboxamide.

What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]azetidine-1-carboxamide?

The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]azetidine-1-carboxamide is CCN(CC)CCOc1ccc(CN2CCN(C3CN(C(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)CC2)cc1.

What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]azetidine-1-carboxamide?

The InChIKey is UQPJEHBNEQHIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F6N5O2/c1-3-37(4-2)13-14-42-26-7-5-21(6-8-26)18-38-9-11-39(12-10-38)25-19-40(20-25)27(41)36-24-16-22(28(30,31)32)15-23(17-24)29(33,34)35/h5-8,15-17,25H,3-4,9-14,18-20H2,1-2H3,(H,36,41).

What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]azetidine-1-carboxamide?

N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]azetidine-1-carboxamide has a molecular weight of 601.64 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]azetidine-1-carboxamide is sourced from PubChem (CID 23140652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).