N-[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

C21H22F2N2O3 — CID 8927888

IUPACN-[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N[C@H]1CCOc2ccccc21
InChIInChI=1S/C21H22F2N2O3/c1-12(2)19(25-20(26)18-14(22)7-5-8-15(18)23)21(27)24-16-10-11-28-17-9-4-3-6-13(16)17/h3-9,12,16,19H,10-11H2,1-2H3,(H,24,27)(H,25,26)/t16-,19-/m0/s1
InChIKeyUNYKCUMKLWYVMU-LPHOPBHVSA-N
MW388.41 g/mol
LogP3.36
Rot. Bonds5

About N-[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

N-[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (PubChem CID 8927888) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is N-[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
PubChem CID8927888
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC NameN-[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N[C@H]1CCOc2ccccc21
InChIInChI=1S/C21H22F2N2O3/c1-12(2)19(25-20(26)18-14(22)7-5-8-15(18)23)21(27)24-16-10-11-28-17-9-4-3-6-13(16)17/h3-9,12,16,19H,10-11H2,1-2H3,(H,24,27)(H,25,26)/t16-,19-/m0/s1
InChIKeyUNYKCUMKLWYVMU-LPHOPBHVSA-N
XLogP3.36
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-1-(3,4-dihydro-2H-chromen-4-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55942917
2-acetamido-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanamide
CID 18115199
N-[1-(3,4-dihydro-2H-chromen-4-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 55371020
N-(3,4-dihydro-2H-chromen-4-yl)-2-fluoro-6-hydroxybenzamide
CID 104916741
N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 8927905
N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 8927895
2-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-6-fluorobenzamide
CID 51173221
(2S)-2-bromo-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide
CID 93300419
(2S)-2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide
CID 93300423
N-[1-(dicyclopropylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 86920575
2-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanamide
CID 43244721
N-(3,4-dihydro-2H-chromen-4-yl)-2-fluorobenzamide
CID 18193126

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (CID 8927888) is N-[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N[C@H]1CCOc2ccccc21.
What is the InChIKey of N-[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The InChIKey is UNYKCUMKLWYVMU-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-12(2)19(25-20(26)18-14(22)7-5-8-15(18)23)21(27)24-16-10-11-28-17-9-4-3-6-13(16)17/h3-9,12,16,19H,10-11H2,1-2H3,(H,24,27)(H,25,26)/t16-,19-/m0/s1.
What are the key properties of N-[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
N-[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide has a molecular weight of 388.41 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 8927888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).