1-[1-(4-butan-2-ylphenyl)propyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea

C21H24ClF3N2O — CID 17087769

IUPAC1-[1-(4-butan-2-ylphenyl)propyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
SMILESCCC(C)c1ccc(C(CC)NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C21H24ClF3N2O/c1-4-13(3)14-6-8-15(9-7-14)18(5-2)26-20(28)27-19-12-16(21(23,24)25)10-11-17(19)22/h6-13,18H,4-5H2,1-3H3,(H2,26,27,28)
InChIKeyVHNTXIKVHRSWRV-UHFFFAOYSA-N
MW412.88 g/mol
LogP7.15
Rot. Bonds6

About 1-[1-(4-butan-2-ylphenyl)propyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea

1-[1-(4-butan-2-ylphenyl)propyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea (PubChem CID 17087769) has the molecular formula C21H24ClF3N2O and a molecular weight of 412.88 g/mol. Its IUPAC name is 1-[1-(4-butan-2-ylphenyl)propyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(4-butan-2-ylphenyl)propyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
PubChem CID17087769
Molecular FormulaC21H24ClF3N2O
Molecular Weight412.88 g/mol
Exact Mass412.15
IUPAC Name1-[1-(4-butan-2-ylphenyl)propyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
SMILESCCC(C)c1ccc(C(CC)NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C21H24ClF3N2O/c1-4-13(3)14-6-8-15(9-7-14)18(5-2)26-20(28)27-19-12-16(21(23,24)25)10-11-17(19)22/h6-13,18H,4-5H2,1-3H3,(H2,26,27,28)
InChIKeyVHNTXIKVHRSWRV-UHFFFAOYSA-N
XLogP7.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.88
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-[1-(4-butan-2-ylphenyl)propyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[1-(4-bromophenyl)ethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 3379513
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea
CID 17087713
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
2-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]butanamide
CID 65225734
(2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid
CID 80756053
2,3-dibromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]propanamide
CID 21423298
2-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 24690259
4-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylbutanamide
CID 80542425
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-fluorophenoxy)butanamide
CID 46772392
(2R)-2-(2-chlorophenoxy)-N-[2-chloro-5-(trifluoromethyl)phenyl]butanamide
CID 94011805
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 1184428
3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(trimethylazaniumyl)butanoate
CID 68743031

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-butan-2-ylphenyl)propyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-(4-butan-2-ylphenyl)propyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea (CID 17087769) is 1-[1-(4-butan-2-ylphenyl)propyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(4-butan-2-ylphenyl)propyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-(4-butan-2-ylphenyl)propyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea is CCC(C)c1ccc(C(CC)NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of 1-[1-(4-butan-2-ylphenyl)propyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is VHNTXIKVHRSWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N2O/c1-4-13(3)14-6-8-15(9-7-14)18(5-2)26-20(28)27-19-12-16(21(23,24)25)10-11-17(19)22/h6-13,18H,4-5H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[1-(4-butan-2-ylphenyl)propyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea?
1-[1-(4-butan-2-ylphenyl)propyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 412.88 g/mol, XLogP of 7.15, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-butan-2-ylphenyl)propyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 17087769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).