2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide

C18H18F3N7O3 — CID 162376396

IUPAC2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1ccnc(N2CCC(F)(C(=O)N3OCC[C@H]3c3cnccn3)C(F)(F)C2)n1
InChIInChI=1S/C18H18F3N7O3/c19-17(15(30)28-13(2-8-31-28)12-9-23-5-6-24-12)3-7-27(10-18(17,20)21)16-25-4-1-11(26-16)14(22)29/h1,4-6,9,13H,2-3,7-8,10H2,(H2,22,29)/t13-,17?/m0/s1
InChIKeyIMKCZMAGQIXNKT-CWQZNGJJSA-N
MW437.38 g/mol
LogP0.82
Rot. Bonds4

About 2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide

2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 162376396) has the molecular formula C18H18F3N7O3 and a molecular weight of 437.38 g/mol. Its IUPAC name is 2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
PubChem CID162376396
Molecular FormulaC18H18F3N7O3
Molecular Weight437.38 g/mol
Exact Mass437.14
IUPAC Name2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1ccnc(N2CCC(F)(C(=O)N3OCC[C@H]3c3cnccn3)C(F)(F)C2)n1
InChIInChI=1S/C18H18F3N7O3/c19-17(15(30)28-13(2-8-31-28)12-9-23-5-6-24-12)3-7-27(10-18(17,20)21)16-25-4-1-11(26-16)14(22)29/h1,4-6,9,13H,2-3,7-8,10H2,(H2,22,29)/t13-,17?/m0/s1
InChIKeyIMKCZMAGQIXNKT-CWQZNGJJSA-N
XLogP0.82
TPSA127.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide (CID 162376396) is 2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide is NC(=O)c1ccnc(N2CCC(F)(C(=O)N3OCC[C@H]3c3cnccn3)C(F)(F)C2)n1.
What is the InChIKey of 2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is IMKCZMAGQIXNKT-CWQZNGJJSA-N. The full InChI is InChI=1S/C18H18F3N7O3/c19-17(15(30)28-13(2-8-31-28)12-9-23-5-6-24-12)3-7-27(10-18(17,20)21)16-25-4-1-11(26-16)14(22)29/h1,4-6,9,13H,2-3,7-8,10H2,(H2,22,29)/t13-,17?/m0/s1.
What are the key properties of 2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide?
2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 437.38 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3,4-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 162376396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).