4-amino-3-chloro-N-[(2S)-1-[[2-hydrazinyl-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide

C22H25ClF3N5O3 — CID 170314812

IUPAC4-amino-3-chloro-N-[(2S)-1-[[2-hydrazinyl-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)NC(C(=O)NN)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H25ClF3N5O3/c1-21(2,3)17(30-18(32)12-7-8-15(27)14(23)10-12)20(34)29-16(19(33)31-28)11-5-4-6-13(9-11)22(24,25)26/h4-10,16-17H,27-28H2,1-3H3,(H,29,34)(H,30,32)(H,31,33)/t16?,17-/m1/s1
InChIKeyGXXRBKJUJCYLGE-ZYMOGRSISA-N
MW499.92 g/mol
LogP2.93
Rot. Bonds6

About 4-amino-3-chloro-N-[(2S)-1-[[2-hydrazinyl-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide

4-amino-3-chloro-N-[(2S)-1-[[2-hydrazinyl-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide (PubChem CID 170314812) has the molecular formula C22H25ClF3N5O3 and a molecular weight of 499.92 g/mol. Its IUPAC name is 4-amino-3-chloro-N-[(2S)-1-[[2-hydrazinyl-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-amino-3-chloro-N-[(2S)-1-[[2-hydrazinyl-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide
PubChem CID170314812
Molecular FormulaC22H25ClF3N5O3
Molecular Weight499.92 g/mol
Exact Mass499.16
IUPAC Name4-amino-3-chloro-N-[(2S)-1-[[2-hydrazinyl-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)NC(C(=O)NN)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H25ClF3N5O3/c1-21(2,3)17(30-18(32)12-7-8-15(27)14(23)10-12)20(34)29-16(19(33)31-28)11-5-4-6-13(9-11)22(24,25)26/h4-10,16-17H,27-28H2,1-3H3,(H,29,34)(H,30,32)(H,31,33)/t16?,17-/m1/s1
InChIKeyGXXRBKJUJCYLGE-ZYMOGRSISA-N
XLogP2.93
TPSA139.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.92
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-N-[(2S)-1-[[2-hydrazinyl-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-amino-3-chloro-N-[(2S)-1-[[2-hydrazinyl-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide (CID 170314812) is 4-amino-3-chloro-N-[(2S)-1-[[2-hydrazinyl-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-amino-3-chloro-N-[(2S)-1-[[2-hydrazinyl-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-amino-3-chloro-N-[(2S)-1-[[2-hydrazinyl-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide is CC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)NC(C(=O)NN)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-amino-3-chloro-N-[(2S)-1-[[2-hydrazinyl-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide?
The InChIKey is GXXRBKJUJCYLGE-ZYMOGRSISA-N. The full InChI is InChI=1S/C22H25ClF3N5O3/c1-21(2,3)17(30-18(32)12-7-8-15(27)14(23)10-12)20(34)29-16(19(33)31-28)11-5-4-6-13(9-11)22(24,25)26/h4-10,16-17H,27-28H2,1-3H3,(H,29,34)(H,30,32)(H,31,33)/t16?,17-/m1/s1.
What are the key properties of 4-amino-3-chloro-N-[(2S)-1-[[2-hydrazinyl-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide?
4-amino-3-chloro-N-[(2S)-1-[[2-hydrazinyl-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide has a molecular weight of 499.92 g/mol, XLogP of 2.93, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-N-[(2S)-1-[[2-hydrazinyl-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 170314812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).