(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-6-propan-2-yl-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one

C32H33F7N2O3 — CID 24739597

IUPAC(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-6-propan-2-yl-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(C)C)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1C
InChIInChI=1S/C32H33F7N2O3/c1-16(2)23-13-24(29(43-6)14-25(23)33)22-7-8-26(17(3)4)40-27(22)15-41-18(5)9-28(44-30(41)42)19-10-20(31(34,35)36)12-21(11-19)32(37,38)39/h7-8,10-14,16-18,28H,9,15H2,1-6H3/t18-,28-/m0/s1
InChIKeyKNSCFJMTKOXTEG-JMQGSBJISA-N
MW626.61 g/mol
LogP9.65
Rot. Bonds7

About (4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-6-propan-2-yl-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one

(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-6-propan-2-yl-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one (PubChem CID 24739597) has the molecular formula C32H33F7N2O3 and a molecular weight of 626.61 g/mol. Its IUPAC name is (4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-6-propan-2-yl-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-6-propan-2-yl-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one
PubChem CID24739597
Molecular FormulaC32H33F7N2O3
Molecular Weight626.61 g/mol
Exact Mass626.24
IUPAC Name(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-6-propan-2-yl-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(C)C)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1C
InChIInChI=1S/C32H33F7N2O3/c1-16(2)23-13-24(29(43-6)14-25(23)33)22-7-8-26(17(3)4)40-27(22)15-41-18(5)9-28(44-30(41)42)19-10-20(31(34,35)36)12-21(11-19)32(37,38)39/h7-8,10-14,16-18,28H,9,15H2,1-6H3/t18-,28-/m0/s1
InChIKeyKNSCFJMTKOXTEG-JMQGSBJISA-N
XLogP9.65
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.61
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-6-propan-2-yl-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one?
The IUPAC name of (4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-6-propan-2-yl-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one (CID 24739597) is (4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-6-propan-2-yl-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one.
What is the SMILES notation for (4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-6-propan-2-yl-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one?
The canonical SMILES for (4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-6-propan-2-yl-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one is COc1cc(F)c(C(C)C)cc1-c1ccc(C(C)C)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1C.
What is the InChIKey of (4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-6-propan-2-yl-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one?
The InChIKey is KNSCFJMTKOXTEG-JMQGSBJISA-N. The full InChI is InChI=1S/C32H33F7N2O3/c1-16(2)23-13-24(29(43-6)14-25(23)33)22-7-8-26(17(3)4)40-27(22)15-41-18(5)9-28(44-30(41)42)19-10-20(31(34,35)36)12-21(11-19)32(37,38)39/h7-8,10-14,16-18,28H,9,15H2,1-6H3/t18-,28-/m0/s1.
What are the key properties of (4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-6-propan-2-yl-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one?
(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-6-propan-2-yl-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one has a molecular weight of 626.61 g/mol, XLogP of 9.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-6-propan-2-yl-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one is sourced from PubChem (CID 24739597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).