[(4aS,8aS)-1-methyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

C15H21F3N4O — CID 135091833

IUPAC[(4aS,8aS)-1-methyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCN1CCC[C@]2(CO)CCN(c3nccc(C(F)(F)F)n3)C[C@@H]12
InChIInChI=1S/C15H21F3N4O/c1-21-7-2-4-14(10-23)5-8-22(9-12(14)21)13-19-6-3-11(20-13)15(16,17)18/h3,6,12,23H,2,4-5,7-10H2,1H3/t12-,14-/m1/s1
InChIKeyUYCGUFVRTWQQSY-TZMCWYRMSA-N
MW330.35 g/mol
LogP1.78
Rot. Bonds2

About [(4aS,8aS)-1-methyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

[(4aS,8aS)-1-methyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (PubChem CID 135091833) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is [(4aS,8aS)-1-methyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.

Molecular Properties

Compound Name[(4aS,8aS)-1-methyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
PubChem CID135091833
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name[(4aS,8aS)-1-methyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCN1CCC[C@]2(CO)CCN(c3nccc(C(F)(F)F)n3)C[C@@H]12
InChIInChI=1S/C15H21F3N4O/c1-21-7-2-4-14(10-23)5-8-22(9-12(14)21)13-19-6-3-11(20-13)15(16,17)18/h3,6,12,23H,2,4-5,7-10H2,1H3/t12-,14-/m1/s1
InChIKeyUYCGUFVRTWQQSY-TZMCWYRMSA-N
XLogP1.78
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aS,8aS)-1-methyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-1-methyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The IUPAC name of [(4aS,8aS)-1-methyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (CID 135091833) is [(4aS,8aS)-1-methyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.
What is the SMILES notation for [(4aS,8aS)-1-methyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The canonical SMILES for [(4aS,8aS)-1-methyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is CN1CCC[C@]2(CO)CCN(c3nccc(C(F)(F)F)n3)C[C@@H]12.
What is the InChIKey of [(4aS,8aS)-1-methyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The InChIKey is UYCGUFVRTWQQSY-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H21F3N4O/c1-21-7-2-4-14(10-23)5-8-22(9-12(14)21)13-19-6-3-11(20-13)15(16,17)18/h3,6,12,23H,2,4-5,7-10H2,1H3/t12-,14-/m1/s1.
What are the key properties of [(4aS,8aS)-1-methyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
[(4aS,8aS)-1-methyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol has a molecular weight of 330.35 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-1-methyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is sourced from PubChem (CID 135091833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).