3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-methyl-1-(3,3,3-trifluoropropyl)urea

C19H25F3N2O3 — CID 71886517

IUPAC3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-methyl-1-(3,3,3-trifluoropropyl)urea
SMILESCN(CCC(F)(F)F)C(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C19H25F3N2O3/c1-24(10-9-19(20,21)22)17(25)23-12-18(7-3-2-4-8-18)14-5-6-15-16(11-14)27-13-26-15/h5-6,11H,2-4,7-10,12-13H2,1H3,(H,23,25)
InChIKeySYDSANPIPUHZSO-UHFFFAOYSA-N
MW386.41 g/mol
LogP4.21
Rot. Bonds5

About 3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-methyl-1-(3,3,3-trifluoropropyl)urea

3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-methyl-1-(3,3,3-trifluoropropyl)urea (PubChem CID 71886517) has the molecular formula C19H25F3N2O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-methyl-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-methyl-1-(3,3,3-trifluoropropyl)urea
PubChem CID71886517
Molecular FormulaC19H25F3N2O3
Molecular Weight386.41 g/mol
Exact Mass386.18
IUPAC Name3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-methyl-1-(3,3,3-trifluoropropyl)urea
SMILESCN(CCC(F)(F)F)C(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C19H25F3N2O3/c1-24(10-9-19(20,21)22)17(25)23-12-18(7-3-2-4-8-18)14-5-6-15-16(11-14)27-13-26-15/h5-6,11H,2-4,7-10,12-13H2,1H3,(H,23,25)
InChIKeySYDSANPIPUHZSO-UHFFFAOYSA-N
XLogP4.21
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-methyl-1-(3,3,3-trifluoropropyl)urea with MolForge

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Related Compounds

N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 60578282
2-amino-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]acetamide
CID 119303765
1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-propan-2-ylthiourea
CID 71885970
N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-(methylamino)butanamide;hydrochloride
CID 119749613
2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylcarbamoylamino]-N-ethylpropanamide
CID 71886526
7-amino-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]heptanamide
CID 119749608
1-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119303810
N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(4-nitrophenyl)acetamide
CID 60578104
4-acetyl-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 60578105
1-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclohexane-1-carboxamide
CID 119275374
(2S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 124703602
2-(aminomethyl)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,3-thiazole-4-carboxamide
CID 119749630

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-methyl-1-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-methyl-1-(3,3,3-trifluoropropyl)urea (CID 71886517) is 3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-methyl-1-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-methyl-1-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-methyl-1-(3,3,3-trifluoropropyl)urea is CN(CCC(F)(F)F)C(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1.
What is the InChIKey of 3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-methyl-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is SYDSANPIPUHZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O3/c1-24(10-9-19(20,21)22)17(25)23-12-18(7-3-2-4-8-18)14-5-6-15-16(11-14)27-13-26-15/h5-6,11H,2-4,7-10,12-13H2,1H3,(H,23,25).
What are the key properties of 3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-methyl-1-(3,3,3-trifluoropropyl)urea?
3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-methyl-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 386.41 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-methyl-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 71886517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).