6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide

C20H17ClF3N3O4 — CID 46928865

IUPAC6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1ccc(OCc2c(-c3ccc(Cl)cc3)noc2CO)nc1)C(F)(F)F
InChIInChI=1S/C20H17ClF3N3O4/c1-11(20(22,23)24)26-19(29)13-4-7-17(25-8-13)30-10-15-16(9-28)31-27-18(15)12-2-5-14(21)6-3-12/h2-8,11,28H,9-10H2,1H3,(H,26,29)/t11-/m0/s1
InChIKeyRKMHDYXEADHXGF-NSHDSACASA-N
MW455.82 g/mol
LogP4.14
Rot. Bonds7

About 6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide

6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide (PubChem CID 46928865) has the molecular formula C20H17ClF3N3O4 and a molecular weight of 455.82 g/mol. Its IUPAC name is 6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide
PubChem CID46928865
Molecular FormulaC20H17ClF3N3O4
Molecular Weight455.82 g/mol
Exact Mass455.09
IUPAC Name6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1ccc(OCc2c(-c3ccc(Cl)cc3)noc2CO)nc1)C(F)(F)F
InChIInChI=1S/C20H17ClF3N3O4/c1-11(20(22,23)24)26-19(29)13-4-7-17(25-8-13)30-10-15-16(9-28)31-27-18(15)12-2-5-14(21)6-3-12/h2-8,11,28H,9-10H2,1H3,(H,26,29)/t11-/m0/s1
InChIKeyRKMHDYXEADHXGF-NSHDSACASA-N
XLogP4.14
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.82
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide (CID 46928865) is 6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide is C[C@H](NC(=O)c1ccc(OCc2c(-c3ccc(Cl)cc3)noc2CO)nc1)C(F)(F)F.
What is the InChIKey of 6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide?
The InChIKey is RKMHDYXEADHXGF-NSHDSACASA-N. The full InChI is InChI=1S/C20H17ClF3N3O4/c1-11(20(22,23)24)26-19(29)13-4-7-17(25-8-13)30-10-15-16(9-28)31-27-18(15)12-2-5-14(21)6-3-12/h2-8,11,28H,9-10H2,1H3,(H,26,29)/t11-/m0/s1.
What are the key properties of 6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide?
6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide has a molecular weight of 455.82 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 46928865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).