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

C16H23F3N4O2 — CID 131682852

IUPAC2-[(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
SMILESCn1cncc1CN1CC[C@@H]2[C@@H](CO[C@H]2CC(=O)NCC(F)(F)F)C1
InChIInChI=1S/C16H23F3N4O2/c1-22-10-20-5-12(22)7-23-3-2-13-11(6-23)8-25-14(13)4-15(24)21-9-16(17,18)19/h5,10-11,13-14H,2-4,6-9H2,1H3,(H,21,24)/t11-,13-,14+/m1/s1
InChIKeyUENCQYIAOSSYHF-BNOWGMLFSA-N
MW360.38 g/mol
LogP1.33
Rot. Bonds5

About 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

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 (PubChem CID 131682852) has the molecular formula C16H23F3N4O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID131682852
Molecular FormulaC16H23F3N4O2
Molecular Weight360.38 g/mol
Exact Mass360.18
IUPAC Name2-[(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
SMILESCn1cncc1CN1CC[C@@H]2[C@@H](CO[C@H]2CC(=O)NCC(F)(F)F)C1
InChIInChI=1S/C16H23F3N4O2/c1-22-10-20-5-12(22)7-23-3-2-13-11(6-23)8-25-14(13)4-15(24)21-9-16(17,18)19/h5,10-11,13-14H,2-4,6-9H2,1H3,(H,21,24)/t11-,13-,14+/m1/s1
InChIKeyUENCQYIAOSSYHF-BNOWGMLFSA-N
XLogP1.33
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

2-[methyl-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]amino]-N-(oxolan-2-ylmethyl)propanamide
CID 128967137
1-Methyl-3-[1-(oxolan-2-yl)ethyl]-1-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]urea
CID 128970651
N,2-dimethyl-N-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]oxolane-3-carboxamide
CID 128971744
5-methyl-N-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]oxolane-2-carboxamide
CID 129002386
3-methyl-N-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]oxolane-2-carboxamide
CID 129002393
2-methyl-N-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]oxolane-3-carboxamide
CID 129006358
(2S,3R)-N,2-dimethyl-N-[[(6S)-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]oxolane-3-carboxamide
CID 129328518
(2S,3R)-N,2-dimethyl-N-[[(6R)-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]oxolane-3-carboxamide
CID 129328519
(2S,3S)-N,2-dimethyl-N-[[(6R)-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]oxolane-3-carboxamide
CID 129328520
(2S,3S)-N,2-dimethyl-N-[[(6S)-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]oxolane-3-carboxamide
CID 129328521
(2S,3R)-3-methyl-N-[[(6R)-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]oxolane-2-carboxamide
CID 129332188
(2S,3R)-3-methyl-N-[[(6S)-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]oxolane-2-carboxamide
CID 129332189

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cncc1CN1CC[C@@H]2[C@@H](CO[C@H]2CC(=O)NCC(F)(F)F)C1.
What is the InChIKey of 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?
The InChIKey is UENCQYIAOSSYHF-BNOWGMLFSA-N. The full InChI is InChI=1S/C16H23F3N4O2/c1-22-10-20-5-12(22)7-23-3-2-13-11(6-23)8-25-14(13)4-15(24)21-9-16(17,18)19/h5,10-11,13-14H,2-4,6-9H2,1H3,(H,21,24)/t11-,13-,14+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 360.38 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131682852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).