methane;(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexyl]methyl]-5,7-dihydropteridin-6-one

C26H40F3N5O2 — CID 167677756

IUPACmethane;(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexyl]methyl]-5,7-dihydropteridin-6-one
SMILESC.C.C.Cc1nc(C[C@@H]2CCC[C@@H](COc3ccc(C(F)(F)F)nc3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C23H28F3N5O2.3CH4/c1-13-20-21(31(3)14(2)22(32)30-20)29-19(28-13)10-15-5-4-6-16(9-15)12-33-17-7-8-18(27-11-17)23(24,25)26;;;/h7-8,11,14-16H,4-6,9-10,12H2,1-3H3,(H,30,32);3*1H4/t14-,15+,16+;;;/m0.../s1
InChIKeyVBMKGYKNSOEZAS-MZTJHPSKSA-N
MW511.63 g/mol
LogP6.31
Rot. Bonds5

About methane;(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexyl]methyl]-5,7-dihydropteridin-6-one

methane;(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 167677756) has the molecular formula C26H40F3N5O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is methane;(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Namemethane;(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID167677756
Molecular FormulaC26H40F3N5O2
Molecular Weight511.63 g/mol
Exact Mass511.31
IUPAC Namemethane;(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexyl]methyl]-5,7-dihydropteridin-6-one
SMILESC.C.C.Cc1nc(C[C@@H]2CCC[C@@H](COc3ccc(C(F)(F)F)nc3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C23H28F3N5O2.3CH4/c1-13-20-21(31(3)14(2)22(32)30-20)29-19(28-13)10-15-5-4-6-16(9-15)12-33-17-7-8-18(27-11-17)23(24,25)26;;;/h7-8,11,14-16H,4-6,9-10,12H2,1-3H3,(H,30,32);3*1H4/t14-,15+,16+;;;/m0.../s1
InChIKeyVBMKGYKNSOEZAS-MZTJHPSKSA-N
XLogP6.31
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methane;(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexyl]methyl]-5,7-dihydropteridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of methane;(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexyl]methyl]-5,7-dihydropteridin-6-one (CID 167677756) is methane;(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for methane;(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for methane;(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexyl]methyl]-5,7-dihydropteridin-6-one is C.C.C.Cc1nc(C[C@@H]2CCC[C@@H](COc3ccc(C(F)(F)F)nc3)C2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of methane;(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is VBMKGYKNSOEZAS-MZTJHPSKSA-N. The full InChI is InChI=1S/C23H28F3N5O2.3CH4/c1-13-20-21(31(3)14(2)22(32)30-20)29-19(28-13)10-15-5-4-6-16(9-15)12-33-17-7-8-18(27-11-17)23(24,25)26;;;/h7-8,11,14-16H,4-6,9-10,12H2,1-3H3,(H,30,32);3*1H4/t14-,15+,16+;;;/m0.../s1.
What are the key properties of methane;(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexyl]methyl]-5,7-dihydropteridin-6-one?
methane;(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 511.63 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 167677756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).