(2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide

C19H17Cl2F3N4O4 — CID 2542503

IUPAC(2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
SMILESC[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H17Cl2F3N4O4/c1-10(18(30)26-16-8-12(28(31)32)4-6-15(16)21)27(2)9-17(29)25-11-3-5-14(20)13(7-11)19(22,23)24/h3-8,10H,9H2,1-2H3,(H,25,29)(H,26,30)/t10-/m0/s1
InChIKeyKWUTZZYGMZUSKA-JTQLQIEISA-N
MW493.27 g/mol
LogP4.82
Rot. Bonds7

About (2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide

(2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide (PubChem CID 2542503) has the molecular formula C19H17Cl2F3N4O4 and a molecular weight of 493.27 g/mol. Its IUPAC name is (2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
PubChem CID2542503
Molecular FormulaC19H17Cl2F3N4O4
Molecular Weight493.27 g/mol
Exact Mass492.06
IUPAC Name(2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
SMILESC[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H17Cl2F3N4O4/c1-10(18(30)26-16-8-12(28(31)32)4-6-15(16)21)27(2)9-17(29)25-11-3-5-14(20)13(7-11)19(22,23)24/h3-8,10H,9H2,1-2H3,(H,25,29)(H,26,30)/t10-/m0/s1
InChIKeyKWUTZZYGMZUSKA-JTQLQIEISA-N
XLogP4.82
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.27
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 4967366
(2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide
CID 41093919
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
(2R)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(4-cyanophenyl)propanamide
CID 2462077
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 2608978
2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46561916
N-(2-chloro-5-nitrophenyl)-2-(dimethylamino)acetamide
CID 11043415
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 41169611
N-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 51168198
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N,2-dimethyl-2-(4-nitropyrazol-1-yl)propanamide
CID 86881317
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 27246868

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide?
The IUPAC name of (2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide (CID 2542503) is (2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide.
What is the SMILES notation for (2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide?
The canonical SMILES for (2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide is C[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide?
The InChIKey is KWUTZZYGMZUSKA-JTQLQIEISA-N. The full InChI is InChI=1S/C19H17Cl2F3N4O4/c1-10(18(30)26-16-8-12(28(31)32)4-6-15(16)21)27(2)9-17(29)25-11-3-5-14(20)13(7-11)19(22,23)24/h3-8,10H,9H2,1-2H3,(H,25,29)(H,26,30)/t10-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide?
(2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide has a molecular weight of 493.27 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide is sourced from PubChem (CID 2542503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).