1-(1,3-benzodioxol-5-ylmethyl)-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

C24H28F3N3O3 — CID 126696344

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCN1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H28F3N3O3/c1-2-10-29-11-8-20(9-12-29)30(15-17-6-7-21-22(13-17)33-16-32-21)23(31)28-19-5-3-4-18(14-19)24(25,26)27/h3-7,13-14,20H,2,8-12,15-16H2,1H3,(H,28,31)
InChIKeyPLBHVOJLFQGHAQ-UHFFFAOYSA-N
MW463.50 g/mol
LogP5.34
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 126696344) has the molecular formula C24H28F3N3O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID126696344
Molecular FormulaC24H28F3N3O3
Molecular Weight463.50 g/mol
Exact Mass463.21
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCN1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H28F3N3O3/c1-2-10-29-11-8-20(9-12-29)30(15-17-6-7-21-22(13-17)33-16-32-21)23(31)28-19-5-3-4-18(14-19)24(25,26)27/h3-7,13-14,20H,2,8-12,15-16H2,1H3,(H,28,31)
InChIKeyPLBHVOJLFQGHAQ-UHFFFAOYSA-N
XLogP5.34
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-(2,4-Difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 883790
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3,4-dimethylphenyl)urea
CID 6466120
1-(1,3-Benzodioxol-5-ylmethyl)-4-(2-methylphenyl)piperazine
CID 791168
1-(1,3-Benzodioxol-5-yl)-3-[4-(difluoromethoxy)-2-methylphenyl]urea
CID 969913
N-(4-fluorophenyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 2812735
6,7-dimethoxy-1-methyl-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 2812737
1-(1,3-Benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)urea
CID 6470253
1-[1-(1,3-Benzodioxol-5-yl)ethyl]-3-(2-ethylphenyl)urea
CID 24818664
1-(3,4-Dimethoxybenzyl)-1-[3-(morpholin-4-yl)propyl]-3-phenylurea
CID 663600
1-(1,3-Benzodioxol-5-ylmethyl)-3-(4-methylphenyl)thiourea
CID 686451
1-(1,3-Benzodioxol-5-ylmethyl)-3-naphthalen-1-ylurea
CID 788254
4-(1,3-benzodioxol-5-ylmethyl)-N-1-naphthyl-1-piperazinecarboxamide
CID 1028504

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 126696344) is 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is CCCN1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is PLBHVOJLFQGHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O3/c1-2-10-29-11-8-20(9-12-29)30(15-17-6-7-21-22(13-17)33-16-32-21)23(31)28-19-5-3-4-18(14-19)24(25,26)27/h3-7,13-14,20H,2,8-12,15-16H2,1H3,(H,28,31).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 463.50 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126696344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).