[(2R,5R)-5-[[4-(difluoromethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone

C19H19F2N5O3S — CID 78324971

IUPAC[(2R,5R)-5-[[4-(difluoromethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cc(OC(F)F)ccn2)CN1C(=O)c1ccsc1-n1nccn1
InChIInChI=1S/C19H19F2N5O3S/c1-12-2-3-14(28-16-10-13(4-6-22-16)29-19(20)21)11-25(12)17(27)15-5-9-30-18(15)26-23-7-8-24-26/h4-10,12,14,19H,2-3,11H2,1H3/t12-,14-/m1/s1
InChIKeyFGSFIGMGVNHWBN-TZMCWYRMSA-N
MW435.46 g/mol
LogP3.40
Rot. Bonds6

About [(2R,5R)-5-[[4-(difluoromethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone

[(2R,5R)-5-[[4-(difluoromethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone (PubChem CID 78324971) has the molecular formula C19H19F2N5O3S and a molecular weight of 435.46 g/mol. Its IUPAC name is [(2R,5R)-5-[[4-(difluoromethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[[4-(difluoromethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone
PubChem CID78324971
Molecular FormulaC19H19F2N5O3S
Molecular Weight435.46 g/mol
Exact Mass435.12
IUPAC Name[(2R,5R)-5-[[4-(difluoromethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cc(OC(F)F)ccn2)CN1C(=O)c1ccsc1-n1nccn1
InChIInChI=1S/C19H19F2N5O3S/c1-12-2-3-14(28-16-10-13(4-6-22-16)29-19(20)21)11-25(12)17(27)15-5-9-30-18(15)26-23-7-8-24-26/h4-10,12,14,19H,2-3,11H2,1H3/t12-,14-/m1/s1
InChIKeyFGSFIGMGVNHWBN-TZMCWYRMSA-N
XLogP3.40
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[[4-(difluoromethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone?
The IUPAC name of [(2R,5R)-5-[[4-(difluoromethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone (CID 78324971) is [(2R,5R)-5-[[4-(difluoromethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone.
What is the SMILES notation for [(2R,5R)-5-[[4-(difluoromethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone?
The canonical SMILES for [(2R,5R)-5-[[4-(difluoromethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone is C[C@@H]1CC[C@@H](Oc2cc(OC(F)F)ccn2)CN1C(=O)c1ccsc1-n1nccn1.
What is the InChIKey of [(2R,5R)-5-[[4-(difluoromethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone?
The InChIKey is FGSFIGMGVNHWBN-TZMCWYRMSA-N. The full InChI is InChI=1S/C19H19F2N5O3S/c1-12-2-3-14(28-16-10-13(4-6-22-16)29-19(20)21)11-25(12)17(27)15-5-9-30-18(15)26-23-7-8-24-26/h4-10,12,14,19H,2-3,11H2,1H3/t12-,14-/m1/s1.
What are the key properties of [(2R,5R)-5-[[4-(difluoromethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone?
[(2R,5R)-5-[[4-(difluoromethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone has a molecular weight of 435.46 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[[4-(difluoromethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone is sourced from PubChem (CID 78324971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).