3,3,3-trifluoro-1-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propan-1-one

C18H20F3N5O2 — CID 71681852

IUPAC3,3,3-trifluoro-1-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propan-1-one
SMILESC[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCN(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C18H20F3N5O2/c1-10(27)17-24-13-8-23-16-12(4-5-22-16)15(13)26(17)11-3-2-6-25(9-11)14(28)7-18(19,20)21/h4-5,8,10-11,27H,2-3,6-7,9H2,1H3,(H,22,23)/t10-,11-/m1/s1
InChIKeySMHDJPTUYOMJEU-GHMZBOCLSA-N
MW395.39 g/mol
LogP3.08
Rot. Bonds3

About 3,3,3-trifluoro-1-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propan-1-one

3,3,3-trifluoro-1-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 71681852) has the molecular formula C18H20F3N5O2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propan-1-one
PubChem CID71681852
Molecular FormulaC18H20F3N5O2
Molecular Weight395.39 g/mol
Exact Mass395.16
IUPAC Name3,3,3-trifluoro-1-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propan-1-one
SMILESC[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCN(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C18H20F3N5O2/c1-10(27)17-24-13-8-23-16-12(4-5-22-16)15(13)26(17)11-3-2-6-25(9-11)14(28)7-18(19,20)21/h4-5,8,10-11,27H,2-3,6-7,9H2,1H3,(H,22,23)/t10-,11-/m1/s1
InChIKeySMHDJPTUYOMJEU-GHMZBOCLSA-N
XLogP3.08
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,3,3-trifluoro-1-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propan-1-one (CID 71681852) is 3,3,3-trifluoro-1-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propan-1-one is C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCN(C(=O)CC(F)(F)F)C1.
What is the InChIKey of 3,3,3-trifluoro-1-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propan-1-one?
The InChIKey is SMHDJPTUYOMJEU-GHMZBOCLSA-N. The full InChI is InChI=1S/C18H20F3N5O2/c1-10(27)17-24-13-8-23-16-12(4-5-22-16)15(13)26(17)11-3-2-6-25(9-11)14(28)7-18(19,20)21/h4-5,8,10-11,27H,2-3,6-7,9H2,1H3,(H,22,23)/t10-,11-/m1/s1.
What are the key properties of 3,3,3-trifluoro-1-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 395.39 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 71681852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).