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

C18H25F3N4O3 — CID 20589516

IUPAC2-amino-4,4,4-trifluoro-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(N)CC(F)(F)F)C(=O)NC1=C2C=CCCC2CCN(C)C1=O
InChIInChI=1S/C18H25F3N4O3/c1-10(23-16(27)13(22)9-18(19,20)21)15(26)24-14-12-6-4-3-5-11(12)7-8-25(2)17(14)28/h4,6,10-11,13H,3,5,7-9,22H2,1-2H3,(H,23,27)(H,24,26)/t10-,11?,13?/m0/s1
InChIKeyGECVGSYDAVODKW-ZBOXLXRLSA-N
MW402.42 g/mol
LogP0.97
Rot. Bonds5

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

2-amino-4,4,4-trifluoro-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 20589516) has the molecular formula C18H25F3N4O3 and a molecular weight of 402.42 g/mol. Its IUPAC name is 2-amino-4,4,4-trifluoro-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 Name2-amino-4,4,4-trifluoro-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide
PubChem CID20589516
Molecular FormulaC18H25F3N4O3
Molecular Weight402.42 g/mol
Exact Mass402.19
IUPAC Name2-amino-4,4,4-trifluoro-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(N)CC(F)(F)F)C(=O)NC1=C2C=CCCC2CCN(C)C1=O
InChIInChI=1S/C18H25F3N4O3/c1-10(23-16(27)13(22)9-18(19,20)21)15(26)24-14-12-6-4-3-5-11(12)7-8-25(2)17(14)28/h4,6,10-11,13H,3,5,7-9,22H2,1-2H3,(H,23,27)(H,24,26)/t10-,11?,13?/m0/s1
InChIKeyGECVGSYDAVODKW-ZBOXLXRLSA-N
XLogP0.97
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-amino-4,4,4-trifluoro-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 2-amino-4,4,4-trifluoro-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 2-amino-4,4,4-trifluoro-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide (CID 20589516) is 2-amino-4,4,4-trifluoro-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 2-amino-4,4,4-trifluoro-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 2-amino-4,4,4-trifluoro-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(N)CC(F)(F)F)C(=O)NC1=C2C=CCCC2CCN(C)C1=O.
What is the InChIKey of 2-amino-4,4,4-trifluoro-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 GECVGSYDAVODKW-ZBOXLXRLSA-N. The full InChI is InChI=1S/C18H25F3N4O3/c1-10(23-16(27)13(22)9-18(19,20)21)15(26)24-14-12-6-4-3-5-11(12)7-8-25(2)17(14)28/h4,6,10-11,13H,3,5,7-9,22H2,1-2H3,(H,23,27)(H,24,26)/t10-,11?,13?/m0/s1.
What are the key properties of 2-amino-4,4,4-trifluoro-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide?
2-amino-4,4,4-trifluoro-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 402.42 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,4,4-trifluoro-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 20589516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).