[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylazanium

C20H20ClF3N3O4+ — CID 2608977

IUPAC[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylazanium
SMILESC[C@H](C(=O)Nc1ccc2c(c1)OCO2)[NH+](C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H19ClF3N3O4/c1-11(19(29)26-13-4-6-16-17(8-13)31-10-30-16)27(2)9-18(28)25-12-3-5-15(21)14(7-12)20(22,23)24/h3-8,11H,9-10H2,1-2H3,(H,25,28)(H,26,29)/p+1/t11-/m1/s1
InChIKeyLAMNSLHBURBWNU-LLVKDONJSA-O
MW458.84 g/mol
LogP2.57
Rot. Bonds6

About [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylazanium

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylazanium (PubChem CID 2608977) has the molecular formula C20H20ClF3N3O4+ and a molecular weight of 458.84 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylazanium
PubChem CID2608977
Molecular FormulaC20H20ClF3N3O4+
Molecular Weight458.84 g/mol
Exact Mass458.11
IUPAC Name[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylazanium
SMILESC[C@H](C(=O)Nc1ccc2c(c1)OCO2)[NH+](C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H19ClF3N3O4/c1-11(19(29)26-13-4-6-16-17(8-13)31-10-30-16)27(2)9-18(28)25-12-3-5-15(21)14(7-12)20(22,23)24/h3-8,11H,9-10H2,1-2H3,(H,25,28)(H,26,29)/p+1/t11-/m1/s1
InChIKeyLAMNSLHBURBWNU-LLVKDONJSA-O
XLogP2.57
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.84
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 2449031
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 2608978
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium
CID 9357554
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 41169611
1-(1,3-benzodioxol-5-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 19676638
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8912875
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium
CID 9057833
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 110372029
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516879
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 82134049
1-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 11510714
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8773727

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylazanium?
The IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylazanium (CID 2608977) is [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylazanium?
The canonical SMILES for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylazanium is C[C@H](C(=O)Nc1ccc2c(c1)OCO2)[NH+](C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylazanium?
The InChIKey is LAMNSLHBURBWNU-LLVKDONJSA-O. The full InChI is InChI=1S/C20H19ClF3N3O4/c1-11(19(29)26-13-4-6-16-17(8-13)31-10-30-16)27(2)9-18(28)25-12-3-5-15(21)14(7-12)20(22,23)24/h3-8,11H,9-10H2,1-2H3,(H,25,28)(H,26,29)/p+1/t11-/m1/s1.
What are the key properties of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylazanium?
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylazanium has a molecular weight of 458.84 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 2608977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).