(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide

C21H21ClF3N3O4 — CID 41169611

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
SMILESC[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H21ClF3N3O4/c1-12(20(30)26-9-13-3-6-17-18(7-13)32-11-31-17)28(2)10-19(29)27-14-4-5-16(22)15(8-14)21(23,24)25/h3-8,12H,9-11H2,1-2H3,(H,26,30)(H,27,29)/t12-/m0/s1
InChIKeyIAZLIJVJKDORKM-LBPRGKRZSA-N
MW471.86 g/mol
LogP3.66
Rot. Bonds7

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide (PubChem CID 41169611) has the molecular formula C21H21ClF3N3O4 and a molecular weight of 471.86 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
PubChem CID41169611
Molecular FormulaC21H21ClF3N3O4
Molecular Weight471.86 g/mol
Exact Mass471.12
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
SMILESC[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H21ClF3N3O4/c1-12(20(30)26-9-13-3-6-17-18(7-13)32-11-31-17)28(2)10-19(29)27-14-4-5-16(22)15(8-14)21(23,24)25/h3-8,12H,9-11H2,1-2H3,(H,26,30)(H,27,29)/t12-/m0/s1
InChIKeyIAZLIJVJKDORKM-LBPRGKRZSA-N
XLogP3.66
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.86
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 2608978
(2R)-N-carbamoyl-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 38349898
(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide
CID 27251961
2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46561916
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylazanium
CID 2608977
(2R)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(4-cyanophenyl)propanamide
CID 2462077
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 1297414
2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2,2,2-trifluoroethyl)propanamide
CID 78787931
(2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 2542503
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide
CID 9053316
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]propanamide
CID 8767208
(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 9049649

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide (CID 41169611) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide is C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide?
The InChIKey is IAZLIJVJKDORKM-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21ClF3N3O4/c1-12(20(30)26-9-13-3-6-17-18(7-13)32-11-31-17)28(2)10-19(29)27-14-4-5-16(22)15(8-14)21(23,24)25/h3-8,12H,9-11H2,1-2H3,(H,26,30)(H,27,29)/t12-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide has a molecular weight of 471.86 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide is sourced from PubChem (CID 41169611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).