(2R)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(4-cyanophenyl)propanamide

C20H18ClF3N4O2 — CID 2462077

IUPAC(2R)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(4-cyanophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(C#N)cc1)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H18ClF3N4O2/c1-12(19(30)27-14-5-3-13(10-25)4-6-14)28(2)11-18(29)26-15-7-8-17(21)16(9-15)20(22,23)24/h3-9,12H,11H2,1-2H3,(H,26,29)(H,27,30)/t12-/m1/s1
InChIKeyVSWKIJIHJXSKSN-GFCCVEGCSA-N
MW438.84 g/mol
LogP4.13
Rot. Bonds6

About (2R)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(4-cyanophenyl)propanamide

(2R)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(4-cyanophenyl)propanamide (PubChem CID 2462077) has the molecular formula C20H18ClF3N4O2 and a molecular weight of 438.84 g/mol. Its IUPAC name is (2R)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(4-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(4-cyanophenyl)propanamide
PubChem CID2462077
Molecular FormulaC20H18ClF3N4O2
Molecular Weight438.84 g/mol
Exact Mass438.11
IUPAC Name(2R)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(4-cyanophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(C#N)cc1)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H18ClF3N4O2/c1-12(19(30)27-14-5-3-13(10-25)4-6-14)28(2)11-18(29)26-15-7-8-17(21)16(9-15)20(22,23)24/h3-9,12H,11H2,1-2H3,(H,26,29)(H,27,30)/t12-/m1/s1
InChIKeyVSWKIJIHJXSKSN-GFCCVEGCSA-N
XLogP4.13
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.84
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(2-cyanophenyl)propanamide
CID 46561910
(2R)-N-carbamoyl-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 38349898
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 2608978
(2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 2542503
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyanophenyl)sulfonyl-methylamino]acetamide
CID 26941957
N-(4-cyanophenyl)-2-[methyl-[2-(3-methylanilino)-2-oxoethyl]amino]propanamide
CID 144587041
2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 4967366
N-(3-cyanophenyl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide
CID 17425595
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[cyanomethyl(methyl)amino]acetamide
CID 38353746
2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46561916
N-(4-cyanophenyl)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]propanamide
CID 43215756
(2R)-N-(4-cyanophenyl)-2-[(3,4-dichlorophenyl)methyl-methylamino]propanamide
CID 2658774

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(4-cyanophenyl)propanamide?
The IUPAC name of (2R)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(4-cyanophenyl)propanamide (CID 2462077) is (2R)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(4-cyanophenyl)propanamide.
What is the SMILES notation for (2R)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(4-cyanophenyl)propanamide?
The canonical SMILES for (2R)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(4-cyanophenyl)propanamide is C[C@H](C(=O)Nc1ccc(C#N)cc1)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (2R)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(4-cyanophenyl)propanamide?
The InChIKey is VSWKIJIHJXSKSN-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2/c1-12(19(30)27-14-5-3-13(10-25)4-6-14)28(2)11-18(29)26-15-7-8-17(21)16(9-15)20(22,23)24/h3-9,12H,11H2,1-2H3,(H,26,29)(H,27,30)/t12-/m1/s1.
What are the key properties of (2R)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(4-cyanophenyl)propanamide?
(2R)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(4-cyanophenyl)propanamide has a molecular weight of 438.84 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(4-cyanophenyl)propanamide is sourced from PubChem (CID 2462077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).