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

C25H30F3N3O3 — CID 126696253

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-(1-tert-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)N1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H30F3N3O3/c1-24(2,3)30-11-9-20(10-12-30)31(15-17-7-8-21-22(13-17)34-16-33-21)23(32)29-19-6-4-5-18(14-19)25(26,27)28/h4-8,13-14,20H,9-12,15-16H2,1-3H3,(H,29,32)
InChIKeyNZKBXBZXBCLGRH-UHFFFAOYSA-N
MW477.53 g/mol
LogP5.73
Rot. Bonds4

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

1-(1,3-benzodioxol-5-ylmethyl)-1-(1-tert-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 126696253) has the molecular formula C25H30F3N3O3 and a molecular weight of 477.53 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-tert-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-(1-tert-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID126696253
Molecular FormulaC25H30F3N3O3
Molecular Weight477.53 g/mol
Exact Mass477.22
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-(1-tert-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)N1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H30F3N3O3/c1-24(2,3)30-11-9-20(10-12-30)31(15-17-7-8-21-22(13-17)34-16-33-21)23(32)29-19-6-4-5-18(14-19)25(26,27)28/h4-8,13-14,20H,9-12,15-16H2,1-3H3,(H,29,32)
InChIKeyNZKBXBZXBCLGRH-UHFFFAOYSA-N
XLogP5.73
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(1-propylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea
CID 126696344
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
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
8-Benzo[1,3]dioxol-5-ylmethyl-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
CID 10948527
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-tert-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-tert-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 126696253) is 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-tert-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-tert-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-tert-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is CC(C)(C)N1CCC(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-tert-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is NZKBXBZXBCLGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O3/c1-24(2,3)30-11-9-20(10-12-30)31(15-17-7-8-21-22(13-17)34-16-33-21)23(32)29-19-6-4-5-18(14-19)25(26,27)28/h4-8,13-14,20H,9-12,15-16H2,1-3H3,(H,29,32).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-tert-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-1-(1-tert-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 477.53 g/mol, XLogP of 5.73, 4 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-tert-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126696253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).