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

C24H30F2N2O3 — CID 68667937

IUPACN-[(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
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNC1CCOc2ccc(C(C)C)cc21
InChIInChI=1S/C24H30F2N2O3/c1-14(2)17-4-5-24-20(11-17)21(6-7-31-24)27-13-23(30)22(28-15(3)29)10-16-8-18(25)12-19(26)9-16/h4-5,8-9,11-12,14,21-23,27,30H,6-7,10,13H2,1-3H3,(H,28,29)/t21?,22-,23-/m0/s1
InChIKeyUIFHRHVYZFLBCX-KXNJDZORSA-N
MW432.51 g/mol
LogP3.61
Rot. Bonds8

About 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

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 (PubChem CID 68667937) has the molecular formula C24H30F2N2O3 and a molecular weight of 432.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID68667937
Molecular FormulaC24H30F2N2O3
Molecular Weight432.51 g/mol
Exact Mass432.22
IUPAC NameN-[(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
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNC1CCOc2ccc(C(C)C)cc21
InChIInChI=1S/C24H30F2N2O3/c1-14(2)17-4-5-24-20(11-17)21(6-7-31-24)27-13-23(30)22(28-15(3)29)10-16-8-18(25)12-19(26)9-16/h4-5,8-9,11-12,14,21-23,27,30H,6-7,10,13H2,1-3H3,(H,28,29)/t21?,22-,23-/m0/s1
InChIKeyUIFHRHVYZFLBCX-KXNJDZORSA-N
XLogP3.61
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNC1CCOc2ccc(C(C)C)cc21.
What is the InChIKey of 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?
The InChIKey is UIFHRHVYZFLBCX-KXNJDZORSA-N. The full InChI is InChI=1S/C24H30F2N2O3/c1-14(2)17-4-5-24-20(11-17)21(6-7-31-24)27-13-23(30)22(28-15(3)29)10-16-8-18(25)12-19(26)9-16/h4-5,8-9,11-12,14,21-23,27,30H,6-7,10,13H2,1-3H3,(H,28,29)/t21?,22-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 432.51 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68667937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).