1-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea

C19H25F3N2O3 — CID 95762529

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea
SMILESC[C@@H]1[C@H](C)CCC[C@H]1N(Cc1ccc2c(c1)OCO2)C(=O)NCC(F)(F)F
InChIInChI=1S/C19H25F3N2O3/c1-12-4-3-5-15(13(12)2)24(18(25)23-10-19(20,21)22)9-14-6-7-16-17(8-14)27-11-26-16/h6-8,12-13,15H,3-5,9-11H2,1-2H3,(H,23,25)/t12-,13-,15-/m1/s1
InChIKeyKNDRNQFIUVVBLP-UMVBOHGHSA-N
MW386.41 g/mol
LogP4.31
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea

1-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 95762529) has the molecular formula C19H25F3N2O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID95762529
Molecular FormulaC19H25F3N2O3
Molecular Weight386.41 g/mol
Exact Mass386.18
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea
SMILESC[C@@H]1[C@H](C)CCC[C@H]1N(Cc1ccc2c(c1)OCO2)C(=O)NCC(F)(F)F
InChIInChI=1S/C19H25F3N2O3/c1-12-4-3-5-15(13(12)2)24(18(25)23-10-19(20,21)22)9-14-6-7-16-17(8-14)27-11-26-16/h6-8,12-13,15H,3-5,9-11H2,1-2H3,(H,23,25)/t12-,13-,15-/m1/s1
InChIKeyKNDRNQFIUVVBLP-UMVBOHGHSA-N
XLogP4.31
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea
CID 124853194
N-(1,3-benzodioxol-5-ylmethyl)-N-(2,3-dimethylcyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 55437900
1-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]urea
CID 98772132
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 98786905
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2,2-dimethylpropanamide
CID 42724635
4-[[3-(1,3-benzodioxol-5-yl)propanoyl-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 38457345
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-N-(2,3-dimethylcyclohexyl)acetamide
CID 55733513
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 124736449
1-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea
CID 42723918
1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-cyclopropylurea
CID 42723915
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropylcyclobutanecarboxamide
CID 42723770
4-[[2-[1,3-benzodioxol-5-ylmethyl-[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]acetyl]amino]benzamide
CID 124743816

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea (CID 95762529) is 1-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea is C[C@@H]1[C@H](C)CCC[C@H]1N(Cc1ccc2c(c1)OCO2)C(=O)NCC(F)(F)F.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is KNDRNQFIUVVBLP-UMVBOHGHSA-N. The full InChI is InChI=1S/C19H25F3N2O3/c1-12-4-3-5-15(13(12)2)24(18(25)23-10-19(20,21)22)9-14-6-7-16-17(8-14)27-11-26-16/h6-8,12-13,15H,3-5,9-11H2,1-2H3,(H,23,25)/t12-,13-,15-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 386.41 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 95762529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).