1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

C24H26F7N3O — CID 126696231

IUPAC1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCN1CCC(N(Cc2cc(F)cc(C(F)(F)F)c2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H26F7N3O/c1-2-8-33-9-6-21(7-10-33)34(15-16-11-18(24(29,30)31)13-19(25)12-16)22(35)32-20-5-3-4-17(14-20)23(26,27)28/h3-5,11-14,21H,2,6-10,15H2,1H3,(H,32,35)
InChIKeyIEHVAXVEGOKCRG-UHFFFAOYSA-N
MW505.48 g/mol
LogP6.77
Rot. Bonds6

About 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 126696231) has the molecular formula C24H26F7N3O and a molecular weight of 505.48 g/mol. Its IUPAC name is 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID126696231
Molecular FormulaC24H26F7N3O
Molecular Weight505.48 g/mol
Exact Mass505.20
IUPAC Name1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCN1CCC(N(Cc2cc(F)cc(C(F)(F)F)c2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H26F7N3O/c1-2-8-33-9-6-21(7-10-33)34(15-16-11-18(24(29,30)31)13-19(25)12-16)22(35)32-20-5-3-4-17(14-20)23(26,27)28/h3-5,11-14,21H,2,6-10,15H2,1H3,(H,32,35)
InChIKeyIEHVAXVEGOKCRG-UHFFFAOYSA-N
XLogP6.77
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.48
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

Fluometuron
CID 16562
CL 277082
CID 125893
1-Benzyl-1-methyl-3-phenylurea
CID 306455
1-[1-(2-Methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24898133
1,3-Bis(3,5-bis(trifluoromethyl)phenyl)urea
CID 478241
3-(1-Benzylpiperidin-4-yl)-1-phenylurea
CID 4064342
N,N'-Di-(m-trifluoromethylphenyl)urea
CID 136250
1,1-Dibenzyl-3-(M-tolyl)urea
CID 3404984
Fluprazine
CID 71153
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2,4-difluorophenyl)-2,5-dimethylpiperazine-1-carboxamide
CID 11178122
3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-phenylurea
CID 24768227
3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-(2-fluorophenyl)urea
CID 24768228

Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 126696231) is 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is CCCN1CCC(N(Cc2cc(F)cc(C(F)(F)F)c2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is IEHVAXVEGOKCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F7N3O/c1-2-8-33-9-6-21(7-10-33)34(15-16-11-18(24(29,30)31)13-19(25)12-16)22(35)32-20-5-3-4-17(14-20)23(26,27)28/h3-5,11-14,21H,2,6-10,15H2,1H3,(H,32,35).
What are the key properties of 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 505.48 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126696231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).