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

C22H25ClF3N5O3 — CID 170314824

IUPAC4-amino-3-chloro-N-[(2S)-1-[[1-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/c1-20(2,3)17(29-18(33)12-7-8-16(27)15(23)9-12)19(34)30-21(11-32,31-28)13-5-4-6-14(10-13)22(24,25)26/h4-11,17,31H,27-28H2,1-3H3,(H,29,33)(H,30,34)/t17-,21?/m1/s1
InChIKeyIYJWXBNLVJOQQX-OQHSHRKDSA-N
MW499.92 g/mol
LogP2.72
Rot. Bonds7

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

4-amino-3-chloro-N-[(2S)-1-[[1-hydrazinyl-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide (PubChem CID 170314824) 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-[[1-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-[[1-hydrazinyl-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide
PubChem CID170314824
Molecular FormulaC22H25ClF3N5O3
Molecular Weight499.92 g/mol
Exact Mass499.16
IUPAC Name4-amino-3-chloro-N-[(2S)-1-[[1-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/c1-20(2,3)17(29-18(33)12-7-8-16(27)15(23)9-12)19(34)30-21(11-32,31-28)13-5-4-6-14(10-13)22(24,25)26/h4-11,17,31H,27-28H2,1-3H3,(H,29,33)(H,30,34)/t17-,21?/m1/s1
InChIKeyIYJWXBNLVJOQQX-OQHSHRKDSA-N
XLogP2.72
TPSA139.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.92
LogP ≤ 52.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[[1-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-[[1-hydrazinyl-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide (CID 170314824) is 4-amino-3-chloro-N-[(2S)-1-[[1-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-[[1-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-[[1-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-[[1-hydrazinyl-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide?
The InChIKey is IYJWXBNLVJOQQX-OQHSHRKDSA-N. The full InChI is InChI=1S/C22H25ClF3N5O3/c1-20(2,3)17(29-18(33)12-7-8-16(27)15(23)9-12)19(34)30-21(11-32,31-28)13-5-4-6-14(10-13)22(24,25)26/h4-11,17,31H,27-28H2,1-3H3,(H,29,33)(H,30,34)/t17-,21?/m1/s1.
What are the key properties of 4-amino-3-chloro-N-[(2S)-1-[[1-hydrazinyl-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide?
4-amino-3-chloro-N-[(2S)-1-[[1-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 2.72, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-N-[(2S)-1-[[1-hydrazinyl-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 170314824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).