1-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C21H14ClF3N2O4 — CID 11510714

IUPAC1-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Oc2ccc3c(c2)OCO3)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H14ClF3N2O4/c22-17-7-3-13(9-16(17)21(23,24)25)27-20(28)26-12-1-4-14(5-2-12)31-15-6-8-18-19(10-15)30-11-29-18/h1-10H,11H2,(H2,26,27,28)
InChIKeyLGVDTSFVOLZOQK-UHFFFAOYSA-N
MW450.80 g/mol
LogP6.52
Rot. Bonds4

About 1-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 11510714) has the molecular formula C21H14ClF3N2O4 and a molecular weight of 450.80 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID11510714
Molecular FormulaC21H14ClF3N2O4
Molecular Weight450.80 g/mol
Exact Mass450.06
IUPAC Name1-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Oc2ccc3c(c2)OCO3)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H14ClF3N2O4/c22-17-7-3-13(9-16(17)21(23,24)25)27-20(28)26-12-1-4-14(5-2-12)31-15-6-8-18-19(10-15)30-11-29-18/h1-10H,11H2,(H2,26,27,28)
InChIKeyLGVDTSFVOLZOQK-UHFFFAOYSA-N
XLogP6.52
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.80
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 110372029
1-(1,3-benzodioxol-5-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 19676638
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetamide
CID 24534208
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate
CID 19433252
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 58659336
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-pyridin-4-yloxyphenyl)oxamide
CID 11476057
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-oxopyridine-2-carboxamide
CID 151804255
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]phenyl]urea
CID 144823435
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methoxypyridin-1-ium-2-carboxamide
CID 162550340
1-[4-(4-chloropyrimidin-2-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 91587376
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)benzamide
CID 10129238

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 11510714) is 1-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(Oc2ccc3c(c2)OCO3)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is LGVDTSFVOLZOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N2O4/c22-17-7-3-13(9-16(17)21(23,24)25)27-20(28)26-12-1-4-14(5-2-12)31-15-6-8-18-19(10-15)30-11-29-18/h1-10H,11H2,(H2,26,27,28).
What are the key properties of 1-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 450.80 g/mol, XLogP of 6.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11510714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).