(5S)-5-(4-hydroxypiperidine-1-carbonyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one

C25H22F3N3O5 — CID 11855497

IUPAC(5S)-5-(4-hydroxypiperidine-1-carbonyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
SMILESO=C([C@@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1)N1CCC(O)CC1
InChIInChI=1S/C25H22F3N3O5/c26-25(27,28)19-4-2-1-3-17(19)20-11-14-5-6-15(12-18(14)22(33)29-20)31-13-21(36-24(31)35)23(34)30-9-7-16(32)8-10-30/h1-6,11-12,16,21,32H,7-10,13H2,(H,29,33)/t21-/m0/s1
InChIKeyCOJCTNUXKLJGKD-NRFANRHFSA-N
MW501.46 g/mol
LogP3.52
Rot. Bonds3

About (5S)-5-(4-hydroxypiperidine-1-carbonyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one

(5S)-5-(4-hydroxypiperidine-1-carbonyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (PubChem CID 11855497) has the molecular formula C25H22F3N3O5 and a molecular weight of 501.46 g/mol. Its IUPAC name is (5S)-5-(4-hydroxypiperidine-1-carbonyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(4-hydroxypiperidine-1-carbonyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
PubChem CID11855497
Molecular FormulaC25H22F3N3O5
Molecular Weight501.46 g/mol
Exact Mass501.15
IUPAC Name(5S)-5-(4-hydroxypiperidine-1-carbonyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
SMILESO=C([C@@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1)N1CCC(O)CC1
InChIInChI=1S/C25H22F3N3O5/c26-25(27,28)19-4-2-1-3-17(19)20-11-14-5-6-15(12-18(14)22(33)29-20)31-13-21(36-24(31)35)23(34)30-9-7-16(32)8-10-30/h1-6,11-12,16,21,32H,7-10,13H2,(H,29,33)/t21-/m0/s1
InChIKeyCOJCTNUXKLJGKD-NRFANRHFSA-N
XLogP3.52
TPSA102.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-hydroxypiperidine-1-carbonyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-(4-hydroxypiperidine-1-carbonyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (CID 11855497) is (5S)-5-(4-hydroxypiperidine-1-carbonyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-(4-hydroxypiperidine-1-carbonyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-(4-hydroxypiperidine-1-carbonyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is O=C([C@@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1)N1CCC(O)CC1.
What is the InChIKey of (5S)-5-(4-hydroxypiperidine-1-carbonyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The InChIKey is COJCTNUXKLJGKD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22F3N3O5/c26-25(27,28)19-4-2-1-3-17(19)20-11-14-5-6-15(12-18(14)22(33)29-20)31-13-21(36-24(31)35)23(34)30-9-7-16(32)8-10-30/h1-6,11-12,16,21,32H,7-10,13H2,(H,29,33)/t21-/m0/s1.
What are the key properties of (5S)-5-(4-hydroxypiperidine-1-carbonyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
(5S)-5-(4-hydroxypiperidine-1-carbonyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one has a molecular weight of 501.46 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-hydroxypiperidine-1-carbonyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11855497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).