1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-cyanophenoxy)phenyl]urea

C22H13F6N3O2 — CID 91668273

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-cyanophenoxy)phenyl]urea
SMILESN#Cc1cccc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C22H13F6N3O2/c23-21(24,25)14-9-15(22(26,27)28)11-17(10-14)31-20(32)30-16-4-6-18(7-5-16)33-19-3-1-2-13(8-19)12-29/h1-11H,(H2,30,31,32)
InChIKeyBFJYTCJKZKLEJS-UHFFFAOYSA-N
MW465.35 g/mol
LogP7.03
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-cyanophenoxy)phenyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-cyanophenoxy)phenyl]urea (PubChem CID 91668273) has the molecular formula C22H13F6N3O2 and a molecular weight of 465.35 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-cyanophenoxy)phenyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-cyanophenoxy)phenyl]urea
PubChem CID91668273
Molecular FormulaC22H13F6N3O2
Molecular Weight465.35 g/mol
Exact Mass465.09
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-cyanophenoxy)phenyl]urea
SMILESN#Cc1cccc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C22H13F6N3O2/c23-21(24,25)14-9-15(22(26,27)28)11-17(10-14)31-20(32)30-16-4-6-18(7-5-16)33-19-3-1-2-13(8-19)12-29/h1-11H,(H2,30,31,32)
InChIKeyBFJYTCJKZKLEJS-UHFFFAOYSA-N
XLogP7.03
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.35
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)-4-methylphenyl]urea
CID 126674515
2-cyano-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 168520366
3-cyano-N-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]benzamide
CID 58337556
1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 108897036
4-[4-[(3-cyanophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 118002070
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-chloro-3-[(6-cyano-3-pyridinyl)oxy]phenyl]urea
CID 126674705
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122308965
1-[3-(3-chloro-4-cyanophenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 126674833
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
methyl 3-(3-cyanophenoxy)benzoate
CID 139818102
1-(4-chlorophenyl)-3-(3-cyanophenyl)urea
CID 721971
4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743676

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-cyanophenoxy)phenyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-cyanophenoxy)phenyl]urea (CID 91668273) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-cyanophenoxy)phenyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-cyanophenoxy)phenyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-cyanophenoxy)phenyl]urea is N#Cc1cccc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-cyanophenoxy)phenyl]urea?
The InChIKey is BFJYTCJKZKLEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F6N3O2/c23-21(24,25)14-9-15(22(26,27)28)11-17(10-14)31-20(32)30-16-4-6-18(7-5-16)33-19-3-1-2-13(8-19)12-29/h1-11H,(H2,30,31,32).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-cyanophenoxy)phenyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-cyanophenoxy)phenyl]urea has a molecular weight of 465.35 g/mol, XLogP of 7.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-cyanophenoxy)phenyl]urea is sourced from PubChem (CID 91668273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).