(4aR,6S,8aS)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride

C21H32Cl2F3N5O2 — CID 154921270

IUPAC(4aR,6S,8aS)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride
SMILESCc1cc(C(F)(F)F)nc(CNC(=O)[C@@]23CC[C@H](N4CCOCC4)C[C@H]2CCNC3)n1.Cl.Cl
InChIInChI=1S/C21H30F3N5O2.2ClH/c1-14-10-17(21(22,23)24)28-18(27-14)12-26-19(30)20-4-2-16(29-6-8-31-9-7-29)11-15(20)3-5-25-13-20;;/h10,15-16,25H,2-9,11-13H2,1H3,(H,26,30);2*1H/t15-,16+,20-;;/m1../s1
InChIKeyDHQUQZJYSHNKEN-GHEUXEQFSA-N
MW514.42 g/mol
LogP2.74
Rot. Bonds4

About (4aR,6S,8aS)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride

(4aR,6S,8aS)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride (PubChem CID 154921270) has the molecular formula C21H32Cl2F3N5O2 and a molecular weight of 514.42 g/mol. Its IUPAC name is (4aR,6S,8aS)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(4aR,6S,8aS)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride
PubChem CID154921270
Molecular FormulaC21H32Cl2F3N5O2
Molecular Weight514.42 g/mol
Exact Mass513.19
IUPAC Name(4aR,6S,8aS)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride
SMILESCc1cc(C(F)(F)F)nc(CNC(=O)[C@@]23CC[C@H](N4CCOCC4)C[C@H]2CCNC3)n1.Cl.Cl
InChIInChI=1S/C21H30F3N5O2.2ClH/c1-14-10-17(21(22,23)24)28-18(27-14)12-26-19(30)20-4-2-16(29-6-8-31-9-7-29)11-15(20)3-5-25-13-20;;/h10,15-16,25H,2-9,11-13H2,1H3,(H,26,30);2*1H/t15-,16+,20-;;/m1../s1
InChIKeyDHQUQZJYSHNKEN-GHEUXEQFSA-N
XLogP2.74
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aR,6S,8aS)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aS)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride?
The IUPAC name of (4aR,6S,8aS)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride (CID 154921270) is (4aR,6S,8aS)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride.
What is the SMILES notation for (4aR,6S,8aS)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride?
The canonical SMILES for (4aR,6S,8aS)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride is Cc1cc(C(F)(F)F)nc(CNC(=O)[C@@]23CC[C@H](N4CCOCC4)C[C@H]2CCNC3)n1.Cl.Cl.
What is the InChIKey of (4aR,6S,8aS)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride?
The InChIKey is DHQUQZJYSHNKEN-GHEUXEQFSA-N. The full InChI is InChI=1S/C21H30F3N5O2.2ClH/c1-14-10-17(21(22,23)24)28-18(27-14)12-26-19(30)20-4-2-16(29-6-8-31-9-7-29)11-15(20)3-5-25-13-20;;/h10,15-16,25H,2-9,11-13H2,1H3,(H,26,30);2*1H/t15-,16+,20-;;/m1../s1.
What are the key properties of (4aR,6S,8aS)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride?
(4aR,6S,8aS)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride has a molecular weight of 514.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aS)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride is sourced from PubChem (CID 154921270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).