3-[[6-(azetidin-1-yl)-3-[2-methoxy-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

C32H30F6N6O3 — CID 126691665

IUPAC3-[[6-(azetidin-1-yl)-3-[2-methoxy-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(CCc2ncn[nH]2)cc1-c1ccc(N2CCC2)nc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C
InChIInChI=1S/C32H30F6N6O3/c1-18-29(20-13-21(31(33,34)35)15-22(14-20)32(36,37)38)47-30(45)44(18)16-25-23(6-9-28(41-25)43-10-3-11-43)24-12-19(4-7-26(24)46-2)5-8-27-39-17-40-42-27/h4,6-7,9,12-15,17-18,29H,3,5,8,10-11,16H2,1-2H3,(H,39,40,42)
InChIKeyPHGKDJNDXQDUMU-UHFFFAOYSA-N
MW660.62 g/mol
LogP6.99
Rot. Bonds9

About 3-[[6-(azetidin-1-yl)-3-[2-methoxy-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

3-[[6-(azetidin-1-yl)-3-[2-methoxy-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 126691665) has the molecular formula C32H30F6N6O3 and a molecular weight of 660.62 g/mol. Its IUPAC name is 3-[[6-(azetidin-1-yl)-3-[2-methoxy-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[[6-(azetidin-1-yl)-3-[2-methoxy-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID126691665
Molecular FormulaC32H30F6N6O3
Molecular Weight660.62 g/mol
Exact Mass660.23
IUPAC Name3-[[6-(azetidin-1-yl)-3-[2-methoxy-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(CCc2ncn[nH]2)cc1-c1ccc(N2CCC2)nc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C
InChIInChI=1S/C32H30F6N6O3/c1-18-29(20-13-21(31(33,34)35)15-22(14-20)32(36,37)38)47-30(45)44(18)16-25-23(6-9-28(41-25)43-10-3-11-43)24-12-19(4-7-26(24)46-2)5-8-27-39-17-40-42-27/h4,6-7,9,12-15,17-18,29H,3,5,8,10-11,16H2,1-2H3,(H,39,40,42)
InChIKeyPHGKDJNDXQDUMU-UHFFFAOYSA-N
XLogP6.99
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.62
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[6-(azetidin-1-yl)-3-[2-methoxy-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]-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 3-[[6-(azetidin-1-yl)-3-[2-methoxy-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[[6-(azetidin-1-yl)-3-[2-methoxy-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (CID 126691665) is 3-[[6-(azetidin-1-yl)-3-[2-methoxy-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[[6-(azetidin-1-yl)-3-[2-methoxy-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[[6-(azetidin-1-yl)-3-[2-methoxy-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is COc1ccc(CCc2ncn[nH]2)cc1-c1ccc(N2CCC2)nc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C.
What is the InChIKey of 3-[[6-(azetidin-1-yl)-3-[2-methoxy-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is PHGKDJNDXQDUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F6N6O3/c1-18-29(20-13-21(31(33,34)35)15-22(14-20)32(36,37)38)47-30(45)44(18)16-25-23(6-9-28(41-25)43-10-3-11-43)24-12-19(4-7-26(24)46-2)5-8-27-39-17-40-42-27/h4,6-7,9,12-15,17-18,29H,3,5,8,10-11,16H2,1-2H3,(H,39,40,42).
What are the key properties of 3-[[6-(azetidin-1-yl)-3-[2-methoxy-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
3-[[6-(azetidin-1-yl)-3-[2-methoxy-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 660.62 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(azetidin-1-yl)-3-[2-methoxy-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 126691665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).