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

C24H27ClF3N5O4 — CID 170314827

IUPAC4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[2-oxo-1-phenyl-2-[2-(3,3,3-trifluoro-2-oxopropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide
SMILESCC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)NC(C(=O)NNCC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C24H27ClF3N5O4/c1-23(2,3)19(32-20(35)14-9-10-16(29)15(25)11-14)22(37)31-18(13-7-5-4-6-8-13)21(36)33-30-12-17(34)24(26,27)28/h4-11,18-19,30H,12,29H2,1-3H3,(H,31,37)(H,32,35)(H,33,36)/t18?,19-/m1/s1
InChIKeyMYJWTUIDKNFMNC-MUMRKEEXSA-N
MW541.96 g/mol
LogP2.68
Rot. Bonds9

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

4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[2-oxo-1-phenyl-2-[2-(3,3,3-trifluoro-2-oxopropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide (PubChem CID 170314827) has the molecular formula C24H27ClF3N5O4 and a molecular weight of 541.96 g/mol. Its IUPAC name is 4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[2-oxo-1-phenyl-2-[2-(3,3,3-trifluoro-2-oxopropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide.

Molecular Properties

Compound Name4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[2-oxo-1-phenyl-2-[2-(3,3,3-trifluoro-2-oxopropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide
PubChem CID170314827
Molecular FormulaC24H27ClF3N5O4
Molecular Weight541.96 g/mol
Exact Mass541.17
IUPAC Name4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[2-oxo-1-phenyl-2-[2-(3,3,3-trifluoro-2-oxopropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide
SMILESCC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)NC(C(=O)NNCC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C24H27ClF3N5O4/c1-23(2,3)19(32-20(35)14-9-10-16(29)15(25)11-14)22(37)31-18(13-7-5-4-6-8-13)21(36)33-30-12-17(34)24(26,27)28/h4-11,18-19,30H,12,29H2,1-3H3,(H,31,37)(H,32,35)(H,33,36)/t18?,19-/m1/s1
InChIKeyMYJWTUIDKNFMNC-MUMRKEEXSA-N
XLogP2.68
TPSA142.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.96
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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)-3,3-dimethyl-1-oxo-1-[[2-oxo-1-phenyl-2-[2-(3,3,3-trifluoro-2-oxopropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide?
The IUPAC name of 4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[2-oxo-1-phenyl-2-[2-(3,3,3-trifluoro-2-oxopropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide (CID 170314827) is 4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[2-oxo-1-phenyl-2-[2-(3,3,3-trifluoro-2-oxopropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide.
What is the SMILES notation for 4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[2-oxo-1-phenyl-2-[2-(3,3,3-trifluoro-2-oxopropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide?
The canonical SMILES for 4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[2-oxo-1-phenyl-2-[2-(3,3,3-trifluoro-2-oxopropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide is CC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)NC(C(=O)NNCC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[2-oxo-1-phenyl-2-[2-(3,3,3-trifluoro-2-oxopropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide?
The InChIKey is MYJWTUIDKNFMNC-MUMRKEEXSA-N. The full InChI is InChI=1S/C24H27ClF3N5O4/c1-23(2,3)19(32-20(35)14-9-10-16(29)15(25)11-14)22(37)31-18(13-7-5-4-6-8-13)21(36)33-30-12-17(34)24(26,27)28/h4-11,18-19,30H,12,29H2,1-3H3,(H,31,37)(H,32,35)(H,33,36)/t18?,19-/m1/s1.
What are the key properties of 4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[2-oxo-1-phenyl-2-[2-(3,3,3-trifluoro-2-oxopropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide?
4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[2-oxo-1-phenyl-2-[2-(3,3,3-trifluoro-2-oxopropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide has a molecular weight of 541.96 g/mol, XLogP of 2.68, 9 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)-3,3-dimethyl-1-oxo-1-[[2-oxo-1-phenyl-2-[2-(3,3,3-trifluoro-2-oxopropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide is sourced from PubChem (CID 170314827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).