(4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-4-methyl-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

C32H31F6N3O3 — CID 126691562

IUPAC(4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-4-methyl-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(C2CC2)cc1-c1c(C)cc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H31F6N3O3/c1-17-11-27(40-9-4-10-40)39-25(28(17)24-14-20(19-5-6-19)7-8-26(24)43-3)16-41-18(2)29(44-30(41)42)21-12-22(31(33,34)35)15-23(13-21)32(36,37)38/h7-8,11-15,18-19,29H,4-6,9-10,16H2,1-3H3/t18-,29-/m0/s1
InChIKeyXQWLGGDAIUECRP-YRVHBCJASA-N
MW619.61 g/mol
LogP8.27
Rot. Bonds7

About (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-4-methyl-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-4-methyl-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 126691562) has the molecular formula C32H31F6N3O3 and a molecular weight of 619.61 g/mol. Its IUPAC name is (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-4-methyl-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-4-methyl-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID126691562
Molecular FormulaC32H31F6N3O3
Molecular Weight619.61 g/mol
Exact Mass619.23
IUPAC Name(4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-4-methyl-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(C2CC2)cc1-c1c(C)cc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H31F6N3O3/c1-17-11-27(40-9-4-10-40)39-25(28(17)24-14-20(19-5-6-19)7-8-26(24)43-3)16-41-18(2)29(44-30(41)42)21-12-22(31(33,34)35)15-23(13-21)32(36,37)38/h7-8,11-15,18-19,29H,4-6,9-10,16H2,1-3H3/t18-,29-/m0/s1
InChIKeyXQWLGGDAIUECRP-YRVHBCJASA-N
XLogP8.27
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.61
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-4-methyl-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-4-methyl-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-4-methyl-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (CID 126691562) is (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-4-methyl-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-4-methyl-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-4-methyl-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is COc1ccc(C2CC2)cc1-c1c(C)cc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-4-methyl-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is XQWLGGDAIUECRP-YRVHBCJASA-N. The full InChI is InChI=1S/C32H31F6N3O3/c1-17-11-27(40-9-4-10-40)39-25(28(17)24-14-20(19-5-6-19)7-8-26(24)43-3)16-41-18(2)29(44-30(41)42)21-12-22(31(33,34)35)15-23(13-21)32(36,37)38/h7-8,11-15,18-19,29H,4-6,9-10,16H2,1-3H3/t18-,29-/m0/s1.
What are the key properties of (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-4-methyl-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-4-methyl-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 619.61 g/mol, XLogP of 8.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-4-methyl-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 126691562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).