N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(oxolan-3-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide

C25H30F2N2O3 — CID 52942213

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(oxolan-3-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCOC3)c2)CC1
InChIInChI=1S/C25H30F2N2O3/c1-16(30)29-23(11-17-9-21(26)13-22(27)10-17)24(31)14-28-25(6-7-25)20-4-2-3-18(12-20)19-5-8-32-15-19/h2-4,9-10,12-13,19,23-24,28,31H,5-8,11,14-15H2,1H3,(H,29,30)/t19?,23-,24+/m0/s1
InChIKeyIROUFPLAOXNCIN-ZJWHSJSFSA-N
MW444.52 g/mol
LogP3.16
Rot. Bonds9

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(oxolan-3-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(oxolan-3-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide (PubChem CID 52942213) has the molecular formula C25H30F2N2O3 and a molecular weight of 444.52 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(oxolan-3-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(oxolan-3-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide
PubChem CID52942213
Molecular FormulaC25H30F2N2O3
Molecular Weight444.52 g/mol
Exact Mass444.22
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(oxolan-3-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCOC3)c2)CC1
InChIInChI=1S/C25H30F2N2O3/c1-16(30)29-23(11-17-9-21(26)13-22(27)10-17)24(31)14-28-25(6-7-25)20-4-2-3-18(12-20)19-5-8-32-15-19/h2-4,9-10,12-13,19,23-24,28,31H,5-8,11,14-15H2,1H3,(H,29,30)/t19?,23-,24+/m0/s1
InChIKeyIROUFPLAOXNCIN-ZJWHSJSFSA-N
XLogP3.16
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.16
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-[[1-[3-(oxolan-3-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(oxolan-3-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide (CID 52942213) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(oxolan-3-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(oxolan-3-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(oxolan-3-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCOC3)c2)CC1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(oxolan-3-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide?
The InChIKey is IROUFPLAOXNCIN-ZJWHSJSFSA-N. The full InChI is InChI=1S/C25H30F2N2O3/c1-16(30)29-23(11-17-9-21(26)13-22(27)10-17)24(31)14-28-25(6-7-25)20-4-2-3-18(12-20)19-5-8-32-15-19/h2-4,9-10,12-13,19,23-24,28,31H,5-8,11,14-15H2,1H3,(H,29,30)/t19?,23-,24+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(oxolan-3-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(oxolan-3-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide has a molecular weight of 444.52 g/mol, XLogP of 3.16, 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-[[1-[3-(oxolan-3-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 52942213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).