1-[3-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C22H14Cl2F6N2O — CID 22137837

IUPAC1-[3-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(Cc2cccc(Cl)c2)cc(C(F)(F)F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H14Cl2F6N2O/c23-15-3-1-2-12(8-15)6-13-7-14(21(25,26)27)10-17(9-13)32-20(33)31-16-4-5-19(24)18(11-16)22(28,29)30/h1-5,7-11H,6H2,(H2,31,32,33)
InChIKeyTYHLZAHLTSPGAX-UHFFFAOYSA-N
MW507.26 g/mol
LogP8.27
Rot. Bonds4

About 1-[3-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[3-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 22137837) has the molecular formula C22H14Cl2F6N2O and a molecular weight of 507.26 g/mol. Its IUPAC name is 1-[3-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID22137837
Molecular FormulaC22H14Cl2F6N2O
Molecular Weight507.26 g/mol
Exact Mass506.04
IUPAC Name1-[3-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(Cc2cccc(Cl)c2)cc(C(F)(F)F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H14Cl2F6N2O/c23-15-3-1-2-12(8-15)6-13-7-14(21(25,26)27)10-17(9-13)32-20(33)31-16-4-5-19(24)18(11-16)22(28,29)30/h1-5,7-11H,6H2,(H2,31,32,33)
InChIKeyTYHLZAHLTSPGAX-UHFFFAOYSA-N
XLogP8.27
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.26
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dihydroxyphenyl)urea
CID 108895420
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
CID 23579420
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
1-(5-chloro-2-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 98000868
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea
CID 72709540
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpropanamide
CID 90676450
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 16654156
4-chloro-N-(3-chlorophenyl)-3-(trifluoromethyl)benzamide
CID 154268338
1-(3-chlorophenyl)-3-(3-ethylphenyl)urea
CID 3247942

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 22137837) is 1-[3-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is O=C(Nc1cc(Cc2cccc(Cl)c2)cc(C(F)(F)F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[3-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is TYHLZAHLTSPGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F6N2O/c23-15-3-1-2-12(8-15)6-13-7-14(21(25,26)27)10-17(9-13)32-20(33)31-16-4-5-19(24)18(11-16)22(28,29)30/h1-5,7-11H,6H2,(H2,31,32,33).
What are the key properties of 1-[3-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[3-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 507.26 g/mol, XLogP of 8.27, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 22137837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).