3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

C19H17F3N6O — CID 67278364

IUPAC3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESO=c1[nH]c2cnc3[nH]ccc3c2n1[C@@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C19H17F3N6O/c20-19(21,22)11-3-4-15(24-8-11)27-7-1-2-12(10-27)28-16-13-5-6-23-17(13)25-9-14(16)26-18(28)29/h3-6,8-9,12H,1-2,7,10H2,(H,23,25)(H,26,29)/t12-/m1/s1
InChIKeyJASYMFNOOVYBMO-GFCCVEGCSA-N
MW402.38 g/mol
LogP3.46
Rot. Bonds2

About 3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (PubChem CID 67278364) has the molecular formula C19H17F3N6O and a molecular weight of 402.38 g/mol. Its IUPAC name is 3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.

Molecular Properties

Compound Name3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
PubChem CID67278364
Molecular FormulaC19H17F3N6O
Molecular Weight402.38 g/mol
Exact Mass402.14
IUPAC Name3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESO=c1[nH]c2cnc3[nH]ccc3c2n1[C@@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C19H17F3N6O/c20-19(21,22)11-3-4-15(24-8-11)27-7-1-2-12(10-27)28-16-13-5-6-23-17(13)25-9-14(16)26-18(28)29/h3-6,8-9,12H,1-2,7,10H2,(H,23,25)(H,26,29)/t12-/m1/s1
InChIKeyJASYMFNOOVYBMO-GFCCVEGCSA-N
XLogP3.46
TPSA82.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The IUPAC name of 3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (CID 67278364) is 3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.
What is the SMILES notation for 3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The canonical SMILES for 3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is O=c1[nH]c2cnc3[nH]ccc3c2n1[C@@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The InChIKey is JASYMFNOOVYBMO-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17F3N6O/c20-19(21,22)11-3-4-15(24-8-11)27-7-1-2-12(10-27)28-16-13-5-6-23-17(13)25-9-14(16)26-18(28)29/h3-6,8-9,12H,1-2,7,10H2,(H,23,25)(H,26,29)/t12-/m1/s1.
What are the key properties of 3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one has a molecular weight of 402.38 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is sourced from PubChem (CID 67278364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).