4,4,4-trifluoro-1-[(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]butan-2-one

C18H19F3N4O — CID 58395072

IUPAC4,4,4-trifluoro-1-[(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]butan-2-one
SMILESCc1nc2cnc3[nH]ccc3c2n1[C@@H]1CC[C@@H](CC(=O)CC(F)(F)F)C1
InChIInChI=1S/C18H19F3N4O/c1-10-24-15-9-23-17-14(4-5-22-17)16(15)25(10)12-3-2-11(6-12)7-13(26)8-18(19,20)21/h4-5,9,11-12H,2-3,6-8H2,1H3,(H,22,23)/t11-,12-/m1/s1
InChIKeyVELRGVNUDQINHG-VXGBXAGGSA-N
MW364.37 g/mol
LogP4.47
Rot. Bonds4

About 4,4,4-trifluoro-1-[(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]butan-2-one

4,4,4-trifluoro-1-[(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]butan-2-one (PubChem CID 58395072) has the molecular formula C18H19F3N4O and a molecular weight of 364.37 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]butan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]butan-2-one
PubChem CID58395072
Molecular FormulaC18H19F3N4O
Molecular Weight364.37 g/mol
Exact Mass364.15
IUPAC Name4,4,4-trifluoro-1-[(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]butan-2-one
SMILESCc1nc2cnc3[nH]ccc3c2n1[C@@H]1CC[C@@H](CC(=O)CC(F)(F)F)C1
InChIInChI=1S/C18H19F3N4O/c1-10-24-15-9-23-17-14(4-5-22-17)16(15)25(10)12-3-2-11(6-12)7-13(26)8-18(19,20)21/h4-5,9,11-12H,2-3,6-8H2,1H3,(H,22,23)/t11-,12-/m1/s1
InChIKeyVELRGVNUDQINHG-VXGBXAGGSA-N
XLogP4.47
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,4,4-trifluoro-1-[(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]butan-2-one with MolForge

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Related Compounds

3-[(3r)-3-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl]-3-Oxopropanenitrile
CID 53341457
Tert-Butyl [(1r,3r)-3-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)cyclopentyl]carbamate
CID 53341503
[4-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl][(2s)-1-(Propan-2-Yl)pyrrolidin-2-Yl]methanone
CID 53341544
2-Methyl-1-(Piperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 57339437
1-Cyclohexyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
CID 58395044
CID 67345882
CID 67345882
2-[4-(4-Methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]acetonitrile
CID 71212257
N-(2-Cyanoethyl)-2-(1-((1r,4r)-4-(cyanomethyl)cyclohexyl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl)acetamide
CID 134611545
N-(2-Cyano-2-methylpropyl)-2-(1-((1r,4r)-4-(cyanomethyl)cyclohexyl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl)acetamide
CID 134611580
2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-[1-(2-methylpropyl)piperidin-4-yl]acetamide
CID 135142442
N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]-2-cyclopropylacetamide
CID 135142656
2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 135142885

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]butan-2-one?
The IUPAC name of 4,4,4-trifluoro-1-[(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]butan-2-one (CID 58395072) is 4,4,4-trifluoro-1-[(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]butan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]butan-2-one?
The canonical SMILES for 4,4,4-trifluoro-1-[(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]butan-2-one is Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CC[C@@H](CC(=O)CC(F)(F)F)C1.
What is the InChIKey of 4,4,4-trifluoro-1-[(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]butan-2-one?
The InChIKey is VELRGVNUDQINHG-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H19F3N4O/c1-10-24-15-9-23-17-14(4-5-22-17)16(15)25(10)12-3-2-11(6-12)7-13(26)8-18(19,20)21/h4-5,9,11-12H,2-3,6-8H2,1H3,(H,22,23)/t11-,12-/m1/s1.
What are the key properties of 4,4,4-trifluoro-1-[(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]butan-2-one?
4,4,4-trifluoro-1-[(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]butan-2-one has a molecular weight of 364.37 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]butan-2-one is sourced from PubChem (CID 58395072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).