(2S,3S)-2-amino-N-[4-[[(4S)-2-hydroxy-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]butanamide

C18H28F3N5O3 — CID 171790918

About (2S,3S)-2-amino-N-[4-[[(4S)-2-hydroxy-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]butanamide

(2S,3S)-2-amino-N-[4-[[(4S)-2-hydroxy-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]butanamide (PubChem CID 171790918) has the molecular formula C18H28F3N5O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-[4-[[(4S)-2-hydroxy-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]butanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-amino-N-[4-[[(4S)-2-hydroxy-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]butanamide
• PubChem CID: 171790918
• Molecular Formula: C18H28F3N5O3
• Molecular Weight: 419.45 g/mol
• Exact Mass: 419.21
• IUPAC Name: (2S,3S)-2-amino-N-[4-[[(4S)-2-hydroxy-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]butanamide
• SMILES: C[C@H](OC(C)(C)C)[C@H](N)C(=O)Nc1cc(CN2C[C@@H](C(F)(F)F)NC2O)ccn1
• InChI: InChI=1S/C18H28F3N5O3/c1-10(29-17(2,3)4)14(22)15(27)25-13-7-11(5-6-23-13)8-26-9-12(18(19,20)21)24-16(26)28/h5-7,10,12,14,16,24,28H,8-9,22H2,1-4H3,(H,23,25,27)/t10-,12-,14-,16?/m0/s1
• InChIKey: HKENHJAPAFWTPU-WVGYRZACSA-N
• XLogP: 1.16
• TPSA: 112.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.45
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-[4-[[(4S)-2-hydroxy-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]butanamide?

The IUPAC name of (2S,3S)-2-amino-N-[4-[[(4S)-2-hydroxy-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]butanamide (CID 171790918) is (2S,3S)-2-amino-N-[4-[[(4S)-2-hydroxy-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]butanamide.

What is the SMILES notation for (2S,3S)-2-amino-N-[4-[[(4S)-2-hydroxy-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]butanamide?

The canonical SMILES for (2S,3S)-2-amino-N-[4-[[(4S)-2-hydroxy-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]butanamide is C[C@H](OC(C)(C)C)[C@H](N)C(=O)Nc1cc(CN2C[C@@H](C(F)(F)F)NC2O)ccn1.

What is the InChIKey of (2S,3S)-2-amino-N-[4-[[(4S)-2-hydroxy-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]butanamide?

The InChIKey is HKENHJAPAFWTPU-WVGYRZACSA-N. The full InChI is InChI=1S/C18H28F3N5O3/c1-10(29-17(2,3)4)14(22)15(27)25-13-7-11(5-6-23-13)8-26-9-12(18(19,20)21)24-16(26)28/h5-7,10,12,14,16,24,28H,8-9,22H2,1-4H3,(H,23,25,27)/t10-,12-,14-,16?/m0/s1.

What are the key properties of (2S,3S)-2-amino-N-[4-[[(4S)-2-hydroxy-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]butanamide?

(2S,3S)-2-amino-N-[4-[[(4S)-2-hydroxy-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]butanamide has a molecular weight of 419.45 g/mol, XLogP of 1.16, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-amino-N-[4-[[(4S)-2-hydroxy-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]butanamide is sourced from PubChem (CID 171790918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).