N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide

C29H32F3N5O5 — CID 11685713

About N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide

N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide (PubChem CID 11685713) has the molecular formula C29H32F3N5O5 and a molecular weight of 587.60 g/mol. Its IUPAC name is N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
• PubChem CID: 11685713
• Molecular Formula: C29H32F3N5O5
• Molecular Weight: 587.60 g/mol
• Exact Mass: 587.24
• IUPAC Name: N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
• SMILES: COc1ccc(C)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccc(OCCO)cc3C(F)(F)F)CC2)cc1
• InChI: InChI=1S/C29H32F3N5O5/c1-19-3-10-26(41-2)25(17-19)34-27(39)33-20-4-6-21(7-5-20)36-11-13-37(14-12-36)28(40)35-24-9-8-22(42-16-15-38)18-23(24)29(30,31)32/h3-10,17-18,38H,11-16H2,1-2H3,(H,35,40)(H2,33,34,39)
• InChIKey: ZQJOETDWIZMUGT-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 115.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.60
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?

The IUPAC name of N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide (CID 11685713) is N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide.

What is the SMILES notation for N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?

The canonical SMILES for N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide is COc1ccc(C)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccc(OCCO)cc3C(F)(F)F)CC2)cc1.

What is the InChIKey of N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?

The InChIKey is ZQJOETDWIZMUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O5/c1-19-3-10-26(41-2)25(17-19)34-27(39)33-20-4-6-21(7-5-20)36-11-13-37(14-12-36)28(40)35-24-9-8-22(42-16-15-38)18-23(24)29(30,31)32/h3-10,17-18,38H,11-16H2,1-2H3,(H,35,40)(H2,33,34,39).

What are the key properties of N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?

N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide has a molecular weight of 587.60 g/mol, XLogP of 5.39, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 11685713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).