2-[(1S,3aR,7aR)-5-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide

C19H23F3N6O2 — CID 131685413

IUPAC2-[(1S,3aR,7aR)-5-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide
SMILESO=C(C[C@@H]1OC[C@H]2CN(Cc3ncc(C(F)(F)F)[nH]3)CC[C@H]21)NCc1ncccn1
InChIInChI=1S/C19H23F3N6O2/c20-19(21,22)15-7-25-17(27-15)10-28-5-2-13-12(9-28)11-30-14(13)6-18(29)26-8-16-23-3-1-4-24-16/h1,3-4,7,12-14H,2,5-6,8-11H2,(H,25,27)(H,26,29)/t12-,13-,14+/m1/s1
InChIKeyZORMNZKYOMPRAY-MCIONIFRSA-N
MW424.43 g/mol
LogP1.76
Rot. Bonds6

About 2-[(1S,3aR,7aR)-5-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide

2-[(1S,3aR,7aR)-5-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide (PubChem CID 131685413) has the molecular formula C19H23F3N6O2 and a molecular weight of 424.43 g/mol. Its IUPAC name is 2-[(1S,3aR,7aR)-5-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(1S,3aR,7aR)-5-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide
PubChem CID131685413
Molecular FormulaC19H23F3N6O2
Molecular Weight424.43 g/mol
Exact Mass424.18
IUPAC Name2-[(1S,3aR,7aR)-5-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide
SMILESO=C(C[C@@H]1OC[C@H]2CN(Cc3ncc(C(F)(F)F)[nH]3)CC[C@H]21)NCc1ncccn1
InChIInChI=1S/C19H23F3N6O2/c20-19(21,22)15-7-25-17(27-15)10-28-5-2-13-12(9-28)11-30-14(13)6-18(29)26-8-16-23-3-1-4-24-16/h1,3-4,7,12-14H,2,5-6,8-11H2,(H,25,27)(H,26,29)/t12-,13-,14+/m1/s1
InChIKeyZORMNZKYOMPRAY-MCIONIFRSA-N
XLogP1.76
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,3aR,7aR)-5-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide with MolForge

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Related Compounds

(4S)-N-[(5-methylpyrimidin-2-yl)methyl]-2-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 129547373
(4R)-N-[(5-methylpyrimidin-2-yl)methyl]-2-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 129547376
(4S)-N-methyl-N-(pyrimidin-2-ylmethyl)-2-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 129547415
(4R)-N-methyl-N-(pyrimidin-2-ylmethyl)-2-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 129547416
2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-[2-(1-methylimidazol-4-yl)ethyl]acetamide
CID 129554741
2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
CID 129554760
2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-[(5-methylpyrimidin-2-yl)methyl]acetamide
CID 129554909
N-[(5-methylpyrimidin-2-yl)methyl]-2-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 131682259
N-methyl-N-(pyrimidin-2-ylmethyl)-2-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 131682702
2-[(1S,3aR,7aR)-5-[(3-methylimidazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 131682852
2-[(1S,3aR,7aR)-5-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-propan-2-ylacetamide
CID 131685470
2-[(1S,3aR,7aR)-5-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide
CID 131685471

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3aR,7aR)-5-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide?
The IUPAC name of 2-[(1S,3aR,7aR)-5-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide (CID 131685413) is 2-[(1S,3aR,7aR)-5-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(1S,3aR,7aR)-5-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(1S,3aR,7aR)-5-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide is O=C(C[C@@H]1OC[C@H]2CN(Cc3ncc(C(F)(F)F)[nH]3)CC[C@H]21)NCc1ncccn1.
What is the InChIKey of 2-[(1S,3aR,7aR)-5-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide?
The InChIKey is ZORMNZKYOMPRAY-MCIONIFRSA-N. The full InChI is InChI=1S/C19H23F3N6O2/c20-19(21,22)15-7-25-17(27-15)10-28-5-2-13-12(9-28)11-30-14(13)6-18(29)26-8-16-23-3-1-4-24-16/h1,3-4,7,12-14H,2,5-6,8-11H2,(H,25,27)(H,26,29)/t12-,13-,14+/m1/s1.
What are the key properties of 2-[(1S,3aR,7aR)-5-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide?
2-[(1S,3aR,7aR)-5-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide has a molecular weight of 424.43 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3aR,7aR)-5-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide is sourced from PubChem (CID 131685413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).