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

C22H21FN4O3 — CID 99741002

IUPACN-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@H]1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21FN4O3/c23-16-6-3-14(4-7-16)18-11-21(26-25-18)27-9-1-2-17(12-27)24-22(28)15-5-8-19-20(10-15)30-13-29-19/h3-8,10-11,17H,1-2,9,12-13H2,(H,24,28)(H,25,26)/t17-/m0/s1
InChIKeyUBKZVLZKINJTBL-KRWDZBQOSA-N
MW408.43 g/mol
LogP3.34
Rot. Bonds4

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

N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 99741002) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID99741002
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC NameN-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@H]1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21FN4O3/c23-16-6-3-14(4-7-16)18-11-21(26-25-18)27-9-1-2-17(12-27)24-22(28)15-5-8-19-20(10-15)30-13-29-19/h3-8,10-11,17H,1-2,9,12-13H2,(H,24,28)(H,25,26)/t17-/m0/s1
InChIKeyUBKZVLZKINJTBL-KRWDZBQOSA-N
XLogP3.34
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide (CID 99741002) is N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide is O=C(N[C@H]1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is UBKZVLZKINJTBL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21FN4O3/c23-16-6-3-14(4-7-16)18-11-21(26-25-18)27-9-1-2-17(12-27)24-22(28)15-5-8-19-20(10-15)30-13-29-19/h3-8,10-11,17H,1-2,9,12-13H2,(H,24,28)(H,25,26)/t17-/m0/s1.
What are the key properties of N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 408.43 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 99741002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).