1-[1-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C30H33ClF3N5O3 — CID 155146340

About 1-[1-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[1-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 155146340) has the molecular formula C30H33ClF3N5O3 and a molecular weight of 604.07 g/mol. Its IUPAC name is 1-[1-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
• PubChem CID: 155146340
• Molecular Formula: C30H33ClF3N5O3
• Molecular Weight: 604.07 g/mol
• Exact Mass: 603.22
• IUPAC Name: 1-[1-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
• SMILES: O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)CC1
• InChI: InChI=1S/C30H33ClF3N5O3/c31-19-7-12-24-26(18-19)38-25-5-2-1-4-23(25)28(24)35-15-3-6-27(40)39-16-13-21(14-17-39)37-29(41)36-20-8-10-22(11-9-20)42-30(32,33)34/h7-12,18,21H,1-6,13-17H2,(H,35,38)(H2,36,37,41)
• InChIKey: MSNDBGHTMCHRQB-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.07
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[1-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 155146340) is 1-[1-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[1-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[1-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)CC1.

What is the InChIKey of 1-[1-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?

The InChIKey is MSNDBGHTMCHRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3N5O3/c31-19-7-12-24-26(18-19)38-25-5-2-1-4-23(25)28(24)35-15-3-6-27(40)39-16-13-21(14-17-39)37-29(41)36-20-8-10-22(11-9-20)42-30(32,33)34/h7-12,18,21H,1-6,13-17H2,(H,35,38)(H2,36,37,41).

What are the key properties of 1-[1-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?

1-[1-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 604.07 g/mol, XLogP of 6.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 155146340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).