N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-4-phenylbutanamide

C25H30N4O2 — CID 99756654

IUPACN-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-4-phenylbutanamide
SMILESCOc1ccc(-c2cc(N3CCC[C@@H](NC(=O)CCCc4ccccc4)C3)n[nH]2)cc1
InChIInChI=1S/C25H30N4O2/c1-31-22-14-12-20(13-15-22)23-17-24(28-27-23)29-16-6-10-21(18-29)26-25(30)11-5-9-19-7-3-2-4-8-19/h2-4,7-8,12-15,17,21H,5-6,9-11,16,18H2,1H3,(H,26,30)(H,27,28)/t21-/m1/s1
InChIKeyQZVZTBRCMOJMAT-OAQYLSRUSA-N
MW418.54 g/mol
LogP4.19
Rot. Bonds8

About N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-4-phenylbutanamide

N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-4-phenylbutanamide (PubChem CID 99756654) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-4-phenylbutanamide
PubChem CID99756654
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC NameN-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-4-phenylbutanamide
SMILESCOc1ccc(-c2cc(N3CCC[C@@H](NC(=O)CCCc4ccccc4)C3)n[nH]2)cc1
InChIInChI=1S/C25H30N4O2/c1-31-22-14-12-20(13-15-22)23-17-24(28-27-23)29-16-6-10-21(18-29)26-25(30)11-5-9-19-7-3-2-4-8-19/h2-4,7-8,12-15,17,21H,5-6,9-11,16,18H2,1H3,(H,26,30)(H,27,28)/t21-/m1/s1
InChIKeyQZVZTBRCMOJMAT-OAQYLSRUSA-N
XLogP4.19
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-4-phenylbutanamide?
The IUPAC name of N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-4-phenylbutanamide (CID 99756654) is N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-4-phenylbutanamide.
What is the SMILES notation for N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-4-phenylbutanamide?
The canonical SMILES for N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-4-phenylbutanamide is COc1ccc(-c2cc(N3CCC[C@@H](NC(=O)CCCc4ccccc4)C3)n[nH]2)cc1.
What is the InChIKey of N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-4-phenylbutanamide?
The InChIKey is QZVZTBRCMOJMAT-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-31-22-14-12-20(13-15-22)23-17-24(28-27-23)29-16-6-10-21(18-29)26-25(30)11-5-9-19-7-3-2-4-8-19/h2-4,7-8,12-15,17,21H,5-6,9-11,16,18H2,1H3,(H,26,30)(H,27,28)/t21-/m1/s1.
What are the key properties of N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-4-phenylbutanamide?
N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-4-phenylbutanamide has a molecular weight of 418.54 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-4-phenylbutanamide is sourced from PubChem (CID 99756654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).