N-[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butyl]-2,2,2-trifluoro-N-(1-pyrimidin-2-ylcyclopropyl)acetamide

C17H25F3N4O2 — CID 87382114

IUPACN-[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butyl]-2,2,2-trifluoro-N-(1-pyrimidin-2-ylcyclopropyl)acetamide
SMILESC[C@@H](OC(C)(C)C)[C@@H](N)CN(C(=O)C(F)(F)F)C1(c2ncccn2)CC1
InChIInChI=1S/C17H25F3N4O2/c1-11(26-15(2,3)4)12(21)10-24(14(25)17(18,19)20)16(6-7-16)13-22-8-5-9-23-13/h5,8-9,11-12H,6-7,10,21H2,1-4H3/t11-,12+/m1/s1
InChIKeyWCYHIHOEALBKOS-NEPJUHHUSA-N
MW374.41 g/mol
LogP2.39
Rot. Bonds6

About N-[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butyl]-2,2,2-trifluoro-N-(1-pyrimidin-2-ylcyclopropyl)acetamide

N-[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butyl]-2,2,2-trifluoro-N-(1-pyrimidin-2-ylcyclopropyl)acetamide (PubChem CID 87382114) has the molecular formula C17H25F3N4O2 and a molecular weight of 374.41 g/mol. Its IUPAC name is N-[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butyl]-2,2,2-trifluoro-N-(1-pyrimidin-2-ylcyclopropyl)acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butyl]-2,2,2-trifluoro-N-(1-pyrimidin-2-ylcyclopropyl)acetamide
PubChem CID87382114
Molecular FormulaC17H25F3N4O2
Molecular Weight374.41 g/mol
Exact Mass374.19
IUPAC NameN-[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butyl]-2,2,2-trifluoro-N-(1-pyrimidin-2-ylcyclopropyl)acetamide
SMILESC[C@@H](OC(C)(C)C)[C@@H](N)CN(C(=O)C(F)(F)F)C1(c2ncccn2)CC1
InChIInChI=1S/C17H25F3N4O2/c1-11(26-15(2,3)4)12(21)10-24(14(25)17(18,19)20)16(6-7-16)13-22-8-5-9-23-13/h5,8-9,11-12H,6-7,10,21H2,1-4H3/t11-,12+/m1/s1
InChIKeyWCYHIHOEALBKOS-NEPJUHHUSA-N
XLogP2.39
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butyl]-2,2,2-trifluoro-N-(1-pyrimidin-2-ylcyclopropyl)acetamide?
The IUPAC name of N-[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butyl]-2,2,2-trifluoro-N-(1-pyrimidin-2-ylcyclopropyl)acetamide (CID 87382114) is N-[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butyl]-2,2,2-trifluoro-N-(1-pyrimidin-2-ylcyclopropyl)acetamide.
What is the SMILES notation for N-[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butyl]-2,2,2-trifluoro-N-(1-pyrimidin-2-ylcyclopropyl)acetamide?
The canonical SMILES for N-[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butyl]-2,2,2-trifluoro-N-(1-pyrimidin-2-ylcyclopropyl)acetamide is C[C@@H](OC(C)(C)C)[C@@H](N)CN(C(=O)C(F)(F)F)C1(c2ncccn2)CC1.
What is the InChIKey of N-[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butyl]-2,2,2-trifluoro-N-(1-pyrimidin-2-ylcyclopropyl)acetamide?
The InChIKey is WCYHIHOEALBKOS-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H25F3N4O2/c1-11(26-15(2,3)4)12(21)10-24(14(25)17(18,19)20)16(6-7-16)13-22-8-5-9-23-13/h5,8-9,11-12H,6-7,10,21H2,1-4H3/t11-,12+/m1/s1.
What are the key properties of N-[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butyl]-2,2,2-trifluoro-N-(1-pyrimidin-2-ylcyclopropyl)acetamide?
N-[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butyl]-2,2,2-trifluoro-N-(1-pyrimidin-2-ylcyclopropyl)acetamide has a molecular weight of 374.41 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butyl]-2,2,2-trifluoro-N-(1-pyrimidin-2-ylcyclopropyl)acetamide is sourced from PubChem (CID 87382114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).