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

C29H26ClF7N2O3 — CID 24739433

IUPAC(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(Cl)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1C
InChIInChI=1S/C29H26ClF7N2O3/c1-14(2)20-11-21(25(41-4)12-22(20)31)19-5-6-26(30)38-23(19)13-39-15(3)7-24(42-27(39)40)16-8-17(28(32,33)34)10-18(9-16)29(35,36)37/h5-6,8-12,14-15,24H,7,13H2,1-4H3/t15-,24-/m0/s1
InChIKeyJNVLMMGLUJSTKK-OWJWWREXSA-N
MW618.98 g/mol
LogP9.18
Rot. Bonds6

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

(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one (PubChem CID 24739433) has the molecular formula C29H26ClF7N2O3 and a molecular weight of 618.98 g/mol. Its IUPAC name is (4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one
PubChem CID24739433
Molecular FormulaC29H26ClF7N2O3
Molecular Weight618.98 g/mol
Exact Mass618.15
IUPAC Name(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(Cl)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1C
InChIInChI=1S/C29H26ClF7N2O3/c1-14(2)20-11-21(25(41-4)12-22(20)31)19-5-6-26(30)38-23(19)13-39-15(3)7-24(42-27(39)40)16-8-17(28(32,33)34)10-18(9-16)29(35,36)37/h5-6,8-12,14-15,24H,7,13H2,1-4H3/t15-,24-/m0/s1
InChIKeyJNVLMMGLUJSTKK-OWJWWREXSA-N
XLogP9.18
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.98
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one?
The IUPAC name of (4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one (CID 24739433) is (4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-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-[[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one?
The canonical SMILES for (4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one is COc1cc(F)c(C(C)C)cc1-c1ccc(Cl)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-[[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one?
The InChIKey is JNVLMMGLUJSTKK-OWJWWREXSA-N. The full InChI is InChI=1S/C29H26ClF7N2O3/c1-14(2)20-11-21(25(41-4)12-22(20)31)19-5-6-26(30)38-23(19)13-39-15(3)7-24(42-27(39)40)16-8-17(28(32,33)34)10-18(9-16)29(35,36)37/h5-6,8-12,14-15,24H,7,13H2,1-4H3/t15-,24-/m0/s1.
What are the key properties of (4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one?
(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one has a molecular weight of 618.98 g/mol, XLogP of 9.18, 6 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-[[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one is sourced from PubChem (CID 24739433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).