5-methyl-1H-pyridin-2-one;4-methylpyrimidine;molecular hydrogen;1-[(1R,3S)-3-[3-(trifluoromethoxy)phenyl]cyclohexyl]pyrrolidine

C28H37F3N4O2 — CID 153367432

IUPAC5-methyl-1H-pyridin-2-one;4-methylpyrimidine;molecular hydrogen;1-[(1R,3S)-3-[3-(trifluoromethoxy)phenyl]cyclohexyl]pyrrolidine
SMILESCc1ccc(=O)[nH]c1.Cc1ccncn1.FC(F)(F)Oc1cccc([C@H]2CCC[C@@H](N3CCCC3)C2)c1.[H][H]
InChIInChI=1S/C17H22F3NO.C6H7NO.C5H6N2.H2/c18-17(19,20)22-16-8-4-6-14(12-16)13-5-3-7-15(11-13)21-9-1-2-10-21;1-5-2-3-6(8)7-4-5;1-5-2-3-6-4-7-5;/h4,6,8,12-13,15H,1-3,5,7,9-11H2;2-4H,1H3,(H,7,8);2-4H,1H3;1H/t13-,15+;;;/m0.../s1
InChIKeyUXEOJYVKHHEJMO-KMGIWCCYSA-N
MW518.62 g/mol
LogP6.42
Rot. Bonds3

About 5-methyl-1H-pyridin-2-one;4-methylpyrimidine;molecular hydrogen;1-[(1R,3S)-3-[3-(trifluoromethoxy)phenyl]cyclohexyl]pyrrolidine

5-methyl-1H-pyridin-2-one;4-methylpyrimidine;molecular hydrogen;1-[(1R,3S)-3-[3-(trifluoromethoxy)phenyl]cyclohexyl]pyrrolidine (PubChem CID 153367432) has the molecular formula C28H37F3N4O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 5-methyl-1H-pyridin-2-one;4-methylpyrimidine;molecular hydrogen;1-[(1R,3S)-3-[3-(trifluoromethoxy)phenyl]cyclohexyl]pyrrolidine.

Molecular Properties

Compound Name5-methyl-1H-pyridin-2-one;4-methylpyrimidine;molecular hydrogen;1-[(1R,3S)-3-[3-(trifluoromethoxy)phenyl]cyclohexyl]pyrrolidine
PubChem CID153367432
Molecular FormulaC28H37F3N4O2
Molecular Weight518.62 g/mol
Exact Mass518.29
IUPAC Name5-methyl-1H-pyridin-2-one;4-methylpyrimidine;molecular hydrogen;1-[(1R,3S)-3-[3-(trifluoromethoxy)phenyl]cyclohexyl]pyrrolidine
SMILESCc1ccc(=O)[nH]c1.Cc1ccncn1.FC(F)(F)Oc1cccc([C@H]2CCC[C@@H](N3CCCC3)C2)c1.[H][H]
InChIInChI=1S/C17H22F3NO.C6H7NO.C5H6N2.H2/c18-17(19,20)22-16-8-4-6-14(12-16)13-5-3-7-15(11-13)21-9-1-2-10-21;1-5-2-3-6(8)7-4-5;1-5-2-3-6-4-7-5;/h4,6,8,12-13,15H,1-3,5,7,9-11H2;2-4H,1H3,(H,7,8);2-4H,1H3;1H/t13-,15+;;;/m0.../s1
InChIKeyUXEOJYVKHHEJMO-KMGIWCCYSA-N
XLogP6.42
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1H-pyridin-2-one;4-methylpyrimidine;molecular hydrogen;1-[(1R,3S)-3-[3-(trifluoromethoxy)phenyl]cyclohexyl]pyrrolidine?
The IUPAC name of 5-methyl-1H-pyridin-2-one;4-methylpyrimidine;molecular hydrogen;1-[(1R,3S)-3-[3-(trifluoromethoxy)phenyl]cyclohexyl]pyrrolidine (CID 153367432) is 5-methyl-1H-pyridin-2-one;4-methylpyrimidine;molecular hydrogen;1-[(1R,3S)-3-[3-(trifluoromethoxy)phenyl]cyclohexyl]pyrrolidine.
What is the SMILES notation for 5-methyl-1H-pyridin-2-one;4-methylpyrimidine;molecular hydrogen;1-[(1R,3S)-3-[3-(trifluoromethoxy)phenyl]cyclohexyl]pyrrolidine?
The canonical SMILES for 5-methyl-1H-pyridin-2-one;4-methylpyrimidine;molecular hydrogen;1-[(1R,3S)-3-[3-(trifluoromethoxy)phenyl]cyclohexyl]pyrrolidine is Cc1ccc(=O)[nH]c1.Cc1ccncn1.FC(F)(F)Oc1cccc([C@H]2CCC[C@@H](N3CCCC3)C2)c1.[H][H].
What is the InChIKey of 5-methyl-1H-pyridin-2-one;4-methylpyrimidine;molecular hydrogen;1-[(1R,3S)-3-[3-(trifluoromethoxy)phenyl]cyclohexyl]pyrrolidine?
The InChIKey is UXEOJYVKHHEJMO-KMGIWCCYSA-N. The full InChI is InChI=1S/C17H22F3NO.C6H7NO.C5H6N2.H2/c18-17(19,20)22-16-8-4-6-14(12-16)13-5-3-7-15(11-13)21-9-1-2-10-21;1-5-2-3-6(8)7-4-5;1-5-2-3-6-4-7-5;/h4,6,8,12-13,15H,1-3,5,7,9-11H2;2-4H,1H3,(H,7,8);2-4H,1H3;1H/t13-,15+;;;/m0.../s1.
What are the key properties of 5-methyl-1H-pyridin-2-one;4-methylpyrimidine;molecular hydrogen;1-[(1R,3S)-3-[3-(trifluoromethoxy)phenyl]cyclohexyl]pyrrolidine?
5-methyl-1H-pyridin-2-one;4-methylpyrimidine;molecular hydrogen;1-[(1R,3S)-3-[3-(trifluoromethoxy)phenyl]cyclohexyl]pyrrolidine has a molecular weight of 518.62 g/mol, XLogP of 6.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1H-pyridin-2-one;4-methylpyrimidine;molecular hydrogen;1-[(1R,3S)-3-[3-(trifluoromethoxy)phenyl]cyclohexyl]pyrrolidine is sourced from PubChem (CID 153367432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).