N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzamide

C20H23F3N4O4 — CID 156828617

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzamide
SMILESC[C@H]1CCN1c1nc(-c2ccc(C(=O)NC(CO)(CO)CO)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H23F3N4O4/c1-12-6-7-27(12)18-24-15(8-16(25-18)20(21,22)23)13-2-4-14(5-3-13)17(31)26-19(9-28,10-29)11-30/h2-5,8,12,28-30H,6-7,9-11H2,1H3,(H,26,31)/t12-/m0/s1
InChIKeyACYULCDVDXSSDO-LBPRGKRZSA-N
MW440.42 g/mol
LogP1.21
Rot. Bonds7

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzamide

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzamide (PubChem CID 156828617) has the molecular formula C20H23F3N4O4 and a molecular weight of 440.42 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzamide
PubChem CID156828617
Molecular FormulaC20H23F3N4O4
Molecular Weight440.42 g/mol
Exact Mass440.17
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzamide
SMILESC[C@H]1CCN1c1nc(-c2ccc(C(=O)NC(CO)(CO)CO)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H23F3N4O4/c1-12-6-7-27(12)18-24-15(8-16(25-18)20(21,22)23)13-2-4-14(5-3-13)17(31)26-19(9-28,10-29)11-30/h2-5,8,12,28-30H,6-7,9-11H2,1H3,(H,26,31)/t12-/m0/s1
InChIKeyACYULCDVDXSSDO-LBPRGKRZSA-N
XLogP1.21
TPSA118.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzamide?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzamide (CID 156828617) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzamide is C[C@H]1CCN1c1nc(-c2ccc(C(=O)NC(CO)(CO)CO)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzamide?
The InChIKey is ACYULCDVDXSSDO-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23F3N4O4/c1-12-6-7-27(12)18-24-15(8-16(25-18)20(21,22)23)13-2-4-14(5-3-13)17(31)26-19(9-28,10-29)11-30/h2-5,8,12,28-30H,6-7,9-11H2,1H3,(H,26,31)/t12-/m0/s1.
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzamide?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzamide has a molecular weight of 440.42 g/mol, XLogP of 1.21, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzamide is sourced from PubChem (CID 156828617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).