3,4-diethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide

C25H29FN4O3 — CID 91887855

IUPAC3,4-diethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide
SMILESCCOc1ccc(C(=O)NC2CCCN(c3cc(-c4ccc(F)cc4)[nH]n3)C2)cc1OCC
InChIInChI=1S/C25H29FN4O3/c1-3-32-22-12-9-18(14-23(22)33-4-2)25(31)27-20-6-5-13-30(16-20)24-15-21(28-29-24)17-7-10-19(26)11-8-17/h7-12,14-15,20H,3-6,13,16H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyNTXCVDSMWRHMLY-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.41
Rot. Bonds8

About 3,4-diethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide

3,4-diethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide (PubChem CID 91887855) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 3,4-diethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide.

Molecular Properties

Compound Name3,4-diethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide
PubChem CID91887855
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name3,4-diethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide
SMILESCCOc1ccc(C(=O)NC2CCCN(c3cc(-c4ccc(F)cc4)[nH]n3)C2)cc1OCC
InChIInChI=1S/C25H29FN4O3/c1-3-32-22-12-9-18(14-23(22)33-4-2)25(31)27-20-6-5-13-30(16-20)24-15-21(28-29-24)17-7-10-19(26)11-8-17/h7-12,14-15,20H,3-6,13,16H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyNTXCVDSMWRHMLY-UHFFFAOYSA-N
XLogP4.41
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide?
The IUPAC name of 3,4-diethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide (CID 91887855) is 3,4-diethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide.
What is the SMILES notation for 3,4-diethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide?
The canonical SMILES for 3,4-diethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide is CCOc1ccc(C(=O)NC2CCCN(c3cc(-c4ccc(F)cc4)[nH]n3)C2)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide?
The InChIKey is NTXCVDSMWRHMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-3-32-22-12-9-18(14-23(22)33-4-2)25(31)27-20-6-5-13-30(16-20)24-15-21(28-29-24)17-7-10-19(26)11-8-17/h7-12,14-15,20H,3-6,13,16H2,1-2H3,(H,27,31)(H,28,29).
What are the key properties of 3,4-diethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide?
3,4-diethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide has a molecular weight of 452.53 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide is sourced from PubChem (CID 91887855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).