2-[(3R,4R)-4-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine

C25H25F5N4O3 — CID 59356380

IUPAC2-[(3R,4R)-4-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@H]1Oc1cc(-c2cc(F)cc(F)c2)nn1CC1OCCO1
InChIInChI=1S/C25H25F5N4O3/c1-15-13-33(22-3-2-17(12-31-22)25(28,29)30)5-4-21(15)37-23-11-20(16-8-18(26)10-19(27)9-16)32-34(23)14-24-35-6-7-36-24/h2-3,8-12,15,21,24H,4-7,13-14H2,1H3/t15-,21-/m1/s1
InChIKeySZJBONAHGYJARU-QVKFZJNVSA-N
MW524.49 g/mol
LogP4.91
Rot. Bonds6

About 2-[(3R,4R)-4-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine

2-[(3R,4R)-4-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine (PubChem CID 59356380) has the molecular formula C25H25F5N4O3 and a molecular weight of 524.49 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[(3R,4R)-4-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine
PubChem CID59356380
Molecular FormulaC25H25F5N4O3
Molecular Weight524.49 g/mol
Exact Mass524.18
IUPAC Name2-[(3R,4R)-4-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@H]1Oc1cc(-c2cc(F)cc(F)c2)nn1CC1OCCO1
InChIInChI=1S/C25H25F5N4O3/c1-15-13-33(22-3-2-17(12-31-22)25(28,29)30)5-4-21(15)37-23-11-20(16-8-18(26)10-19(27)9-16)32-34(23)14-24-35-6-7-36-24/h2-3,8-12,15,21,24H,4-7,13-14H2,1H3/t15-,21-/m1/s1
InChIKeySZJBONAHGYJARU-QVKFZJNVSA-N
XLogP4.91
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.49
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[(3R,4R)-4-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine (CID 59356380) is 2-[(3R,4R)-4-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[(3R,4R)-4-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[(3R,4R)-4-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine is C[C@@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@H]1Oc1cc(-c2cc(F)cc(F)c2)nn1CC1OCCO1.
What is the InChIKey of 2-[(3R,4R)-4-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is SZJBONAHGYJARU-QVKFZJNVSA-N. The full InChI is InChI=1S/C25H25F5N4O3/c1-15-13-33(22-3-2-17(12-31-22)25(28,29)30)5-4-21(15)37-23-11-20(16-8-18(26)10-19(27)9-16)32-34(23)14-24-35-6-7-36-24/h2-3,8-12,15,21,24H,4-7,13-14H2,1H3/t15-,21-/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine?
2-[(3R,4R)-4-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 524.49 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 59356380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).