1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-methoxyphenyl)methyl]urea

C17H14F6N2O2 — CID 3809649

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H14F6N2O2/c1-27-14-4-2-3-10(5-14)9-24-15(26)25-13-7-11(16(18,19)20)6-12(8-13)17(21,22)23/h2-8H,9H2,1H3,(H2,24,25,26)
InChIKeyULCSVPNTVXNEED-UHFFFAOYSA-N
MW392.30 g/mol
LogP5.05
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-methoxyphenyl)methyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-methoxyphenyl)methyl]urea (PubChem CID 3809649) has the molecular formula C17H14F6N2O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
PubChem CID3809649
Molecular FormulaC17H14F6N2O2
Molecular Weight392.30 g/mol
Exact Mass392.10
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H14F6N2O2/c1-27-14-4-2-3-10(5-14)9-24-15(26)25-13-7-11(16(18,19)20)6-12(8-13)17(21,22)23/h2-8H,9H2,1H3,(H2,24,25,26)
InChIKeyULCSVPNTVXNEED-UHFFFAOYSA-N
XLogP5.05
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.30
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-iodophenyl)methyl]urea
CID 3739428
1-[(3-methoxyphenyl)methyl]-3-[2-[3-[2-[(3-methoxyphenyl)methylcarbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea
CID 27060588
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 52581023
ethane;2,2,2-trifluoro-N-[(3-methoxyphenyl)methyl]acetamide
CID 143097704
1-(2-chloro-6-fluorophenyl)-3-[(3-methoxyphenyl)methyl]urea
CID 108896680
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-[[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]urea;bis(tetrabutylazanium);diacetate
CID 139165689
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 49467029
3,3,3-trifluoro-N-[(3-methoxyphenyl)methyl]propanamide
CID 51076753
1-(2-fluoroethyl)-3-[(3-methoxyphenyl)methyl]urea
CID 59778690
N-[4-[(3-methoxyphenyl)methylcarbamoylamino]phenyl]furan-2-carboxamide
CID 38205484
1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4531191

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-methoxyphenyl)methyl]urea (CID 3809649) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-methoxyphenyl)methyl]urea is COc1cccc(CNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-methoxyphenyl)methyl]urea?
The InChIKey is ULCSVPNTVXNEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N2O2/c1-27-14-4-2-3-10(5-14)9-24-15(26)25-13-7-11(16(18,19)20)6-12(8-13)17(21,22)23/h2-8H,9H2,1H3,(H2,24,25,26).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-methoxyphenyl)methyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-methoxyphenyl)methyl]urea has a molecular weight of 392.30 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 3809649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).