4,4,4-trifluoro-N-[(2S)-1-[(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide

C22H22F3N5O3 — CID 22984161

IUPAC4,4,4-trifluoro-N-[(2S)-1-[(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide
SMILESC[C@H](NC(=O)CCC(F)(F)F)C(=O)NC1N=C(c2ccccn2)c2ccccc2N(C)C1=O
InChIInChI=1S/C22H22F3N5O3/c1-13(27-17(31)10-11-22(23,24)25)20(32)29-19-21(33)30(2)16-9-4-3-7-14(16)18(28-19)15-8-5-6-12-26-15/h3-9,12-13,19H,10-11H2,1-2H3,(H,27,31)(H,29,32)/t13-,19?/m0/s1
InChIKeySRVAPMGGGVKCHP-YTJLLHSVSA-N
MW461.44 g/mol
LogP2.18
Rot. Bonds6

About 4,4,4-trifluoro-N-[(2S)-1-[(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide

4,4,4-trifluoro-N-[(2S)-1-[(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide (PubChem CID 22984161) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(2S)-1-[(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(2S)-1-[(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide
PubChem CID22984161
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name4,4,4-trifluoro-N-[(2S)-1-[(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide
SMILESC[C@H](NC(=O)CCC(F)(F)F)C(=O)NC1N=C(c2ccccn2)c2ccccc2N(C)C1=O
InChIInChI=1S/C22H22F3N5O3/c1-13(27-17(31)10-11-22(23,24)25)20(32)29-19-21(33)30(2)16-9-4-3-7-14(16)18(28-19)15-8-5-6-12-26-15/h3-9,12-13,19H,10-11H2,1-2H3,(H,27,31)(H,29,32)/t13-,19?/m0/s1
InChIKeySRVAPMGGGVKCHP-YTJLLHSVSA-N
XLogP2.18
TPSA103.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4,4,4-trifluoro-N-[(2S)-1-[(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(2S)-1-[(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[(2S)-1-[(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide (CID 22984161) is 4,4,4-trifluoro-N-[(2S)-1-[(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[(2S)-1-[(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[(2S)-1-[(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide is C[C@H](NC(=O)CCC(F)(F)F)C(=O)NC1N=C(c2ccccn2)c2ccccc2N(C)C1=O.
What is the InChIKey of 4,4,4-trifluoro-N-[(2S)-1-[(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide?
The InChIKey is SRVAPMGGGVKCHP-YTJLLHSVSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-13(27-17(31)10-11-22(23,24)25)20(32)29-19-21(33)30(2)16-9-4-3-7-14(16)18(28-19)15-8-5-6-12-26-15/h3-9,12-13,19H,10-11H2,1-2H3,(H,27,31)(H,29,32)/t13-,19?/m0/s1.
What are the key properties of 4,4,4-trifluoro-N-[(2S)-1-[(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide?
4,4,4-trifluoro-N-[(2S)-1-[(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide has a molecular weight of 461.44 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(2S)-1-[(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 22984161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).