1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea

C26H29ClF6N4O — CID 123268230

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea (PubChem CID 123268230) has the molecular formula C26H29ClF6N4O and a molecular weight of 562.99 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea
• PubChem CID: 123268230
• Molecular Formula: C26H29ClF6N4O
• Molecular Weight: 562.99 g/mol
• Exact Mass: 562.19
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea
• SMILES: O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CCCCC1NC1CCCN(c2ccc(C(F)(F)F)cc2)C1
• InChI: InChI=1S/C26H29ClF6N4O/c27-21-12-9-17(14-20(21)26(31,32)33)35-24(38)36-23-6-2-1-5-22(23)34-18-4-3-13-37(15-18)19-10-7-16(8-11-19)25(28,29)30/h7-12,14,18,22-23,34H,1-6,13,15H2,(H2,35,36,38)
• InChIKey: GDEXZNKDKISVCW-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 56.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.99
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea (CID 123268230) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CCCCC1NC1CCCN(c2ccc(C(F)(F)F)cc2)C1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea?

The InChIKey is GDEXZNKDKISVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF6N4O/c27-21-12-9-17(14-20(21)26(31,32)33)35-24(38)36-23-6-2-1-5-22(23)34-18-4-3-13-37(15-18)19-10-7-16(8-11-19)25(28,29)30/h7-12,14,18,22-23,34H,1-6,13,15H2,(H2,35,36,38).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea has a molecular weight of 562.99 g/mol, XLogP of 7.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea is sourced from PubChem (CID 123268230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).