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-[(5-methylpyrimidin-2-yl)methyl]acetamide

C20H25F3N6O2 — CID 131685542

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-[(5-methylpyrimidin-2-yl)methyl]acetamide
SMILESCc1cnc(CNC(=O)C[C@@H]2OC[C@H]3CN(Cc4ncc(C(F)(F)F)[nH]4)CC[C@H]32)nc1
InChIInChI=1S/C20H25F3N6O2/c1-12-5-24-17(25-6-12)8-27-19(30)4-15-14-2-3-29(9-13(14)11-31-15)10-18-26-7-16(28-18)20(21,22)23/h5-7,13-15H,2-4,8-11H2,1H3,(H,26,28)(H,27,30)/t13-,14-,15+/m1/s1
InChIKeyVDVPBTRSRJVVPR-KFWWJZLASA-N
MW438.45 g/mol
LogP2.07
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-[(5-methylpyrimidin-2-yl)methyl]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-[(5-methylpyrimidin-2-yl)methyl]acetamide (PubChem CID 131685542) has the molecular formula C20H25F3N6O2 and a molecular weight of 438.45 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-[(5-methylpyrimidin-2-yl)methyl]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-[(5-methylpyrimidin-2-yl)methyl]acetamide
PubChem CID131685542
Molecular FormulaC20H25F3N6O2
Molecular Weight438.45 g/mol
Exact Mass438.20
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-[(5-methylpyrimidin-2-yl)methyl]acetamide
SMILESCc1cnc(CNC(=O)C[C@@H]2OC[C@H]3CN(Cc4ncc(C(F)(F)F)[nH]4)CC[C@H]32)nc1
InChIInChI=1S/C20H25F3N6O2/c1-12-5-24-17(25-6-12)8-27-19(30)4-15-14-2-3-29(9-13(14)11-31-15)10-18-26-7-16(28-18)20(21,22)23/h5-7,13-15H,2-4,8-11H2,1H3,(H,26,28)(H,27,30)/t13-,14-,15+/m1/s1
InChIKeyVDVPBTRSRJVVPR-KFWWJZLASA-N
XLogP2.07
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.07
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-[(5-methylpyrimidin-2-yl)methyl]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-[(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-(pyrimidin-2-ylmethyl)acetamide
CID 131685413
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-[(5-methylpyrimidin-2-yl)methyl]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-[(5-methylpyrimidin-2-yl)methyl]acetamide (CID 131685542) 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-[(5-methylpyrimidin-2-yl)methyl]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-[(5-methylpyrimidin-2-yl)methyl]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-[(5-methylpyrimidin-2-yl)methyl]acetamide is Cc1cnc(CNC(=O)C[C@@H]2OC[C@H]3CN(Cc4ncc(C(F)(F)F)[nH]4)CC[C@H]32)nc1.
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-[(5-methylpyrimidin-2-yl)methyl]acetamide?
The InChIKey is VDVPBTRSRJVVPR-KFWWJZLASA-N. The full InChI is InChI=1S/C20H25F3N6O2/c1-12-5-24-17(25-6-12)8-27-19(30)4-15-14-2-3-29(9-13(14)11-31-15)10-18-26-7-16(28-18)20(21,22)23/h5-7,13-15H,2-4,8-11H2,1H3,(H,26,28)(H,27,30)/t13-,14-,15+/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-[(5-methylpyrimidin-2-yl)methyl]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-[(5-methylpyrimidin-2-yl)methyl]acetamide has a molecular weight of 438.45 g/mol, XLogP of 2.07, 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-[(5-methylpyrimidin-2-yl)methyl]acetamide is sourced from PubChem (CID 131685542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).