1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea

C25H33ClF3N5O2 — CID 11577325

About 1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 11577325) has the molecular formula C25H33ClF3N5O2 and a molecular weight of 528.02 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 11577325
• Molecular Formula: C25H33ClF3N5O2
• Molecular Weight: 528.02 g/mol
• Exact Mass: 527.23
• IUPAC Name: 1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: CC(C)N(CCN(CCNC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1)C(C)C
• InChI: InChI=1S/C25H33ClF3N5O2/c1-17(2)34(18(3)4)16-15-33(14-13-30-23(35)31-21-11-7-20(26)8-12-21)24(36)32-22-9-5-19(6-10-22)25(27,28)29/h5-12,17-18H,13-16H2,1-4H3,(H,32,36)(H2,30,31,35)
• InChIKey: VJPIIHGAXPHXRE-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 76.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.02
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 11577325) is 1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea is CC(C)N(CCN(CCNC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1)C(C)C.

What is the InChIKey of 1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is VJPIIHGAXPHXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClF3N5O2/c1-17(2)34(18(3)4)16-15-33(14-13-30-23(35)31-21-11-7-20(26)8-12-21)24(36)32-22-9-5-19(6-10-22)25(27,28)29/h5-12,17-18H,13-16H2,1-4H3,(H,32,36)(H2,30,31,35).

What are the key properties of 1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea?

1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 528.02 g/mol, XLogP of 6.13, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11577325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).