N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]-2-hydroxy-2-methylpropanamide

C24H30F2N2O4 — CID 143107731

IUPACN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]-2-hydroxy-2-methylpropanamide
SMILESCc1ccc2c(c1)C(NCC(O)C(Cc1cc(F)cc(F)c1)NC(=O)C(C)(C)O)CCO2
InChIInChI=1S/C24H30F2N2O4/c1-14-4-5-22-18(8-14)19(6-7-32-22)27-13-21(29)20(28-23(30)24(2,3)31)11-15-9-16(25)12-17(26)10-15/h4-5,8-10,12,19-21,27,29,31H,6-7,11,13H2,1-3H3,(H,28,30)
InChIKeyVFDSFPHOYSIWFI-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.55
Rot. Bonds8

About N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]-2-hydroxy-2-methylpropanamide

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]-2-hydroxy-2-methylpropanamide (PubChem CID 143107731) has the molecular formula C24H30F2N2O4 and a molecular weight of 448.51 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]-2-hydroxy-2-methylpropanamide
PubChem CID143107731
Molecular FormulaC24H30F2N2O4
Molecular Weight448.51 g/mol
Exact Mass448.22
IUPAC NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]-2-hydroxy-2-methylpropanamide
SMILESCc1ccc2c(c1)C(NCC(O)C(Cc1cc(F)cc(F)c1)NC(=O)C(C)(C)O)CCO2
InChIInChI=1S/C24H30F2N2O4/c1-14-4-5-22-18(8-14)19(6-7-32-22)27-13-21(29)20(28-23(30)24(2,3)31)11-15-9-16(25)12-17(26)10-15/h4-5,8-10,12,19-21,27,29,31H,6-7,11,13H2,1-3H3,(H,28,30)
InChIKeyVFDSFPHOYSIWFI-UHFFFAOYSA-N
XLogP2.55
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 59129130
[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]carbamic acid
CID 68534329
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]-2-fluoroacetamide
CID 69471488
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 10319857
N-[(2S,3R)-4-[[(4S)-6-(3,3-difluoro-2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 71814504
tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate
CID 59129137
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]acetamide
CID 68667937
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]-2-phenylacetamide
CID 11156931
methyl (2R)-3-[(4S)-4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
CID 150555067
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxybutan-2-yl]-N'-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]butanediamide
CID 87848968
N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 68536170
phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate
CID 10324561

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]-2-hydroxy-2-methylpropanamide (CID 143107731) is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]-2-hydroxy-2-methylpropanamide is Cc1ccc2c(c1)C(NCC(O)C(Cc1cc(F)cc(F)c1)NC(=O)C(C)(C)O)CCO2.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]-2-hydroxy-2-methylpropanamide?
The InChIKey is VFDSFPHOYSIWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N2O4/c1-14-4-5-22-18(8-14)19(6-7-32-22)27-13-21(29)20(28-23(30)24(2,3)31)11-15-9-16(25)12-17(26)10-15/h4-5,8-10,12,19-21,27,29,31H,6-7,11,13H2,1-3H3,(H,28,30).
What are the key properties of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]-2-hydroxy-2-methylpropanamide?
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]-2-hydroxy-2-methylpropanamide has a molecular weight of 448.51 g/mol, XLogP of 2.55, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 143107731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).