(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-[5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one

C30H29ClF6N2O4 — CID 24739598

IUPAC(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-[5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one
SMILESCOc1ccc(C(C)(C)CO)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/C30H29ClF6N2O4/c1-16-9-25(17-10-19(29(32,33)34)12-20(11-17)30(35,36)37)43-27(41)39(16)14-23-21(6-8-26(31)38-23)22-13-18(28(2,3)15-40)5-7-24(22)42-4/h5-8,10-13,16,25,40H,9,14-15H2,1-4H3/t16-,25-/m0/s1
InChIKeyGJFIXWFYHCNKPK-LMKMVOKYSA-N
MW631.01 g/mol
LogP8.19
Rot. Bonds7

About (4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-[5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one

(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-[5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one (PubChem CID 24739598) has the molecular formula C30H29ClF6N2O4 and a molecular weight of 631.01 g/mol. Its IUPAC name is (4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-[5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]-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-[5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one
PubChem CID24739598
Molecular FormulaC30H29ClF6N2O4
Molecular Weight631.01 g/mol
Exact Mass630.17
IUPAC Name(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-[5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one
SMILESCOc1ccc(C(C)(C)CO)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/C30H29ClF6N2O4/c1-16-9-25(17-10-19(29(32,33)34)12-20(11-17)30(35,36)37)43-27(41)39(16)14-23-21(6-8-26(31)38-23)22-13-18(28(2,3)15-40)5-7-24(22)42-4/h5-8,10-13,16,25,40H,9,14-15H2,1-4H3/t16-,25-/m0/s1
InChIKeyGJFIXWFYHCNKPK-LMKMVOKYSA-N
XLogP8.19
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.01
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]-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-[5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one (CID 24739598) is (4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-[5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]-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-[5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]-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-[5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one is COc1ccc(C(C)(C)CO)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-[5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one?
The InChIKey is GJFIXWFYHCNKPK-LMKMVOKYSA-N. The full InChI is InChI=1S/C30H29ClF6N2O4/c1-16-9-25(17-10-19(29(32,33)34)12-20(11-17)30(35,36)37)43-27(41)39(16)14-23-21(6-8-26(31)38-23)22-13-18(28(2,3)15-40)5-7-24(22)42-4/h5-8,10-13,16,25,40H,9,14-15H2,1-4H3/t16-,25-/m0/s1.
What are the key properties of (4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-[5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one?
(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-[5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one has a molecular weight of 631.01 g/mol, XLogP of 8.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-[5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazinan-2-one is sourced from PubChem (CID 24739598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).