(2S)-2-(difluoroamino)-2,3,4,4-tetrafluoro-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide

C19H24F6N4O3 — CID 20589519

IUPAC(2S)-2-(difluoroamino)-2,3,4,4-tetrafluoro-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide
SMILESC[C@H](NC(=O)[C@@](F)(N(F)F)C(C)(F)C(F)F)C(=O)NC1=C2C=CCCC2CCN(C)C1=O
InChIInChI=1S/C19H24F6N4O3/c1-10(26-17(32)19(23,29(24)25)18(2,22)16(20)21)14(30)27-13-12-7-5-4-6-11(12)8-9-28(3)15(13)31/h5,7,10-11,16H,4,6,8-9H2,1-3H3,(H,26,32)(H,27,30)/t10-,11?,18?,19+/m0/s1
InChIKeyYQABRPCCMNHFKX-JFJKHOSPSA-N
MW470.41 g/mol
LogP2.42
Rot. Bonds7

About (2S)-2-(difluoroamino)-2,3,4,4-tetrafluoro-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide

(2S)-2-(difluoroamino)-2,3,4,4-tetrafluoro-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide (PubChem CID 20589519) has the molecular formula C19H24F6N4O3 and a molecular weight of 470.41 g/mol. Its IUPAC name is (2S)-2-(difluoroamino)-2,3,4,4-tetrafluoro-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-(difluoroamino)-2,3,4,4-tetrafluoro-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide
PubChem CID20589519
Molecular FormulaC19H24F6N4O3
Molecular Weight470.41 g/mol
Exact Mass470.18
IUPAC Name(2S)-2-(difluoroamino)-2,3,4,4-tetrafluoro-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide
SMILESC[C@H](NC(=O)[C@@](F)(N(F)F)C(C)(F)C(F)F)C(=O)NC1=C2C=CCCC2CCN(C)C1=O
InChIInChI=1S/C19H24F6N4O3/c1-10(26-17(32)19(23,29(24)25)18(2,22)16(20)21)14(30)27-13-12-7-5-4-6-11(12)8-9-28(3)15(13)31/h5,7,10-11,16H,4,6,8-9H2,1-3H3,(H,26,32)(H,27,30)/t10-,11?,18?,19+/m0/s1
InChIKeyYQABRPCCMNHFKX-JFJKHOSPSA-N
XLogP2.42
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze (2S)-2-(difluoroamino)-2,3,4,4-tetrafluoro-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(difluoroamino)-2,3,4,4-tetrafluoro-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide?
The IUPAC name of (2S)-2-(difluoroamino)-2,3,4,4-tetrafluoro-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide (CID 20589519) is (2S)-2-(difluoroamino)-2,3,4,4-tetrafluoro-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-(difluoroamino)-2,3,4,4-tetrafluoro-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide?
The canonical SMILES for (2S)-2-(difluoroamino)-2,3,4,4-tetrafluoro-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide is C[C@H](NC(=O)[C@@](F)(N(F)F)C(C)(F)C(F)F)C(=O)NC1=C2C=CCCC2CCN(C)C1=O.
What is the InChIKey of (2S)-2-(difluoroamino)-2,3,4,4-tetrafluoro-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide?
The InChIKey is YQABRPCCMNHFKX-JFJKHOSPSA-N. The full InChI is InChI=1S/C19H24F6N4O3/c1-10(26-17(32)19(23,29(24)25)18(2,22)16(20)21)14(30)27-13-12-7-5-4-6-11(12)8-9-28(3)15(13)31/h5,7,10-11,16H,4,6,8-9H2,1-3H3,(H,26,32)(H,27,30)/t10-,11?,18?,19+/m0/s1.
What are the key properties of (2S)-2-(difluoroamino)-2,3,4,4-tetrafluoro-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide?
(2S)-2-(difluoroamino)-2,3,4,4-tetrafluoro-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide has a molecular weight of 470.41 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(difluoroamino)-2,3,4,4-tetrafluoro-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 20589519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).