N-[(2S)-1-[3-[[3-chloro-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

C20H22ClF3N4O3 — CID 122497645

IUPACN-[(2S)-1-[3-[[3-chloro-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2nccc(-c3ncc(C(F)(F)F)cn3)c2Cl)C1
InChIInChI=1S/C20H22ClF3N4O3/c1-11(28-12(2)29)9-30-15-5-13(6-15)10-31-19-17(21)16(3-4-25-19)18-26-7-14(8-27-18)20(22,23)24/h3-4,7-8,11,13,15H,5-6,9-10H2,1-2H3,(H,28,29)/t11-,13?,15?/m0/s1
InChIKeyXREQSDXKWNRVJS-ZOODHJKOSA-N
MW458.87 g/mol
LogP3.91
Rot. Bonds8

About N-[(2S)-1-[3-[[3-chloro-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[3-[[3-chloro-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497645) has the molecular formula C20H22ClF3N4O3 and a molecular weight of 458.87 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[3-chloro-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[3-chloro-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497645
Molecular FormulaC20H22ClF3N4O3
Molecular Weight458.87 g/mol
Exact Mass458.13
IUPAC NameN-[(2S)-1-[3-[[3-chloro-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2nccc(-c3ncc(C(F)(F)F)cn3)c2Cl)C1
InChIInChI=1S/C20H22ClF3N4O3/c1-11(28-12(2)29)9-30-15-5-13(6-15)10-31-19-17(21)16(3-4-25-19)18-26-7-14(8-27-18)20(22,23)24/h3-4,7-8,11,13,15H,5-6,9-10H2,1-2H3,(H,28,29)/t11-,13?,15?/m0/s1
InChIKeyXREQSDXKWNRVJS-ZOODHJKOSA-N
XLogP3.91
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.87
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[3-chloro-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[3-chloro-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497645) is N-[(2S)-1-[3-[[3-chloro-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[3-chloro-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[3-chloro-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2nccc(-c3ncc(C(F)(F)F)cn3)c2Cl)C1.
What is the InChIKey of N-[(2S)-1-[3-[[3-chloro-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is XREQSDXKWNRVJS-ZOODHJKOSA-N. The full InChI is InChI=1S/C20H22ClF3N4O3/c1-11(28-12(2)29)9-30-15-5-13(6-15)10-31-19-17(21)16(3-4-25-19)18-26-7-14(8-27-18)20(22,23)24/h3-4,7-8,11,13,15H,5-6,9-10H2,1-2H3,(H,28,29)/t11-,13?,15?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[3-chloro-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[3-chloro-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 458.87 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[3-chloro-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).