N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide

C25H32F2N2O3 — CID 10049234

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(CC(C)C)cc21
InChIInChI=1S/C25H32F2N2O3/c1-15(2)8-17-4-5-25-21(11-17)22(6-7-32-25)28-14-24(31)23(29-16(3)30)12-18-9-19(26)13-20(27)10-18/h4-5,9-11,13,15,22-24,28,31H,6-8,12,14H2,1-3H3,(H,29,30)/t22-,23-,24+/m0/s1
InChIKeyNAJFDERKMRIWHT-KMDXXIMOSA-N
MW446.54 g/mol
LogP3.68
Rot. Bonds9

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide (PubChem CID 10049234) has the molecular formula C25H32F2N2O3 and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide
PubChem CID10049234
Molecular FormulaC25H32F2N2O3
Molecular Weight446.54 g/mol
Exact Mass446.24
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(CC(C)C)cc21
InChIInChI=1S/C25H32F2N2O3/c1-15(2)8-17-4-5-25-21(11-17)22(6-7-32-25)28-14-24(31)23(29-16(3)30)12-18-9-19(26)13-20(27)10-18/h4-5,9-11,13,15,22-24,28,31H,6-8,12,14H2,1-3H3,(H,29,30)/t22-,23-,24+/m0/s1
InChIKeyNAJFDERKMRIWHT-KMDXXIMOSA-N
XLogP3.68
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide (CID 10049234) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(CC(C)C)cc21.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide?
The InChIKey is NAJFDERKMRIWHT-KMDXXIMOSA-N. The full InChI is InChI=1S/C25H32F2N2O3/c1-15(2)8-17-4-5-25-21(11-17)22(6-7-32-25)28-14-24(31)23(29-16(3)30)12-18-9-19(26)13-20(27)10-18/h4-5,9-11,13,15,22-24,28,31H,6-8,12,14H2,1-3H3,(H,29,30)/t22-,23-,24+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide has a molecular weight of 446.54 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 10049234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).