(3S)-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H23FN4O3 — CID 98042261

IUPAC(3S)-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NC1CCN(c2cc(-c3ccc(F)cc3)[nH]n2)CC1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C23H23FN4O3/c24-16-7-5-15(6-8-16)18-13-22(27-26-18)28-11-9-17(10-12-28)25-23(29)21-14-30-19-3-1-2-4-20(19)31-21/h1-8,13,17,21H,9-12,14H2,(H,25,29)(H,26,27)/t21-/m0/s1
InChIKeyIRHIYRVCPTYODO-NRFANRHFSA-N
MW422.46 g/mol
LogP3.14
Rot. Bonds4

About (3S)-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 98042261) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is (3S)-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID98042261
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name(3S)-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NC1CCN(c2cc(-c3ccc(F)cc3)[nH]n2)CC1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C23H23FN4O3/c24-16-7-5-15(6-8-16)18-13-22(27-26-18)28-11-9-17(10-12-28)25-23(29)21-14-30-19-3-1-2-4-20(19)31-21/h1-8,13,17,21H,9-12,14H2,(H,25,29)(H,26,27)/t21-/m0/s1
InChIKeyIRHIYRVCPTYODO-NRFANRHFSA-N
XLogP3.14
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide
CID 75528231
(3S)-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94191023
2-ethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide
CID 75528472
4-acetamido-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide
CID 75528414
(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2397752
(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2176720
2-(3-fluorophenyl)-N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]acetamide
CID 99741612
3-fluoro-4-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide
CID 75528488
2-(4-ethoxyphenyl)-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]acetamide
CID 75528428
(3S)-N-[4-(4-fluorophenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7711337
N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 99741546
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42940797

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 98042261) is (3S)-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NC1CCN(c2cc(-c3ccc(F)cc3)[nH]n2)CC1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is IRHIYRVCPTYODO-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23FN4O3/c24-16-7-5-15(6-8-16)18-13-22(27-26-18)28-11-9-17(10-12-28)25-23(29)21-14-30-19-3-1-2-4-20(19)31-21/h1-8,13,17,21H,9-12,14H2,(H,25,29)(H,26,27)/t21-/m0/s1.
What are the key properties of (3S)-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 98042261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).