1-[4-(cyclobutylamino)-2-(3,4-dichlorophenyl)butyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H24Cl2F3N3O — CID 23567529

IUPAC1-[4-(cyclobutylamino)-2-(3,4-dichlorophenyl)butyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC(CCNC1CCC1)c1ccc(Cl)c(Cl)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24Cl2F3N3O/c23-19-8-7-14(11-20(19)24)15(9-10-28-17-4-2-5-17)13-29-21(31)30-18-6-1-3-16(12-18)22(25,26)27/h1,3,6-8,11-12,15,17,28H,2,4-5,9-10,13H2,(H2,29,30,31)
InChIKeyXZMWMPHIMNMRNM-UHFFFAOYSA-N
MW474.35 g/mol
LogP6.45
Rot. Bonds8

About 1-[4-(cyclobutylamino)-2-(3,4-dichlorophenyl)butyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-(cyclobutylamino)-2-(3,4-dichlorophenyl)butyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 23567529) has the molecular formula C22H24Cl2F3N3O and a molecular weight of 474.35 g/mol. Its IUPAC name is 1-[4-(cyclobutylamino)-2-(3,4-dichlorophenyl)butyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(cyclobutylamino)-2-(3,4-dichlorophenyl)butyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID23567529
Molecular FormulaC22H24Cl2F3N3O
Molecular Weight474.35 g/mol
Exact Mass473.12
IUPAC Name1-[4-(cyclobutylamino)-2-(3,4-dichlorophenyl)butyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC(CCNC1CCC1)c1ccc(Cl)c(Cl)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24Cl2F3N3O/c23-19-8-7-14(11-20(19)24)15(9-10-28-17-4-2-5-17)13-29-21(31)30-18-6-1-3-16(12-18)22(25,26)27/h1,3,6-8,11-12,15,17,28H,2,4-5,9-10,13H2,(H2,29,30,31)
InChIKeyXZMWMPHIMNMRNM-UHFFFAOYSA-N
XLogP6.45
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.35
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]-3-(3,4-dichlorophenyl)urea
CID 23567335
N-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]-3,5-bis(trifluoromethyl)benzamide
CID 22177260
1-(3-chloro-4-fluorophenyl)-3-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]urea
CID 23567516
1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 23567385
1-[4-(cyclopentylamino)-2-[4-(3,4-dichlorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea
CID 23567347
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethylamino)butyl]urea
CID 23567427
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]urea
CID 23567428
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-(3-cyclopropyl-3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 71787561
1-(2-hydroxy-2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2812620
6-N-cyclohexyl-2-N-[3-(trifluoromethyl)phenyl]pyridine-2,6-dicarboxamide
CID 109095374
1-(2-hydroxy-3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 115645016

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclobutylamino)-2-(3,4-dichlorophenyl)butyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(cyclobutylamino)-2-(3,4-dichlorophenyl)butyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 23567529) is 1-[4-(cyclobutylamino)-2-(3,4-dichlorophenyl)butyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(cyclobutylamino)-2-(3,4-dichlorophenyl)butyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(cyclobutylamino)-2-(3,4-dichlorophenyl)butyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(NCC(CCNC1CCC1)c1ccc(Cl)c(Cl)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-(cyclobutylamino)-2-(3,4-dichlorophenyl)butyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is XZMWMPHIMNMRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2F3N3O/c23-19-8-7-14(11-20(19)24)15(9-10-28-17-4-2-5-17)13-29-21(31)30-18-6-1-3-16(12-18)22(25,26)27/h1,3,6-8,11-12,15,17,28H,2,4-5,9-10,13H2,(H2,29,30,31).
What are the key properties of 1-[4-(cyclobutylamino)-2-(3,4-dichlorophenyl)butyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(cyclobutylamino)-2-(3,4-dichlorophenyl)butyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 474.35 g/mol, XLogP of 6.45, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclobutylamino)-2-(3,4-dichlorophenyl)butyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23567529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).