(2S)-1-benzoyl-2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2-carboxamide

C25H28N4O2 — CID 97349528

IUPAC(2S)-1-benzoyl-2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2-carboxamide
SMILESC[C@@]1(C(=O)NCCc2cnn(-c3ccccc3)c2)CCCCN1C(=O)c1ccccc1
InChIInChI=1S/C25H28N4O2/c1-25(15-8-9-17-28(25)23(30)21-10-4-2-5-11-21)24(31)26-16-14-20-18-27-29(19-20)22-12-6-3-7-13-22/h2-7,10-13,18-19H,8-9,14-17H2,1H3,(H,26,31)/t25-/m0/s1
InChIKeySXRGIXVXXXAHBC-VWLOTQADSA-N
MW416.53 g/mol
LogP3.62
Rot. Bonds6

About (2S)-1-benzoyl-2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2-carboxamide

(2S)-1-benzoyl-2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2-carboxamide (PubChem CID 97349528) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (2S)-1-benzoyl-2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-benzoyl-2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2-carboxamide
PubChem CID97349528
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name(2S)-1-benzoyl-2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2-carboxamide
SMILESC[C@@]1(C(=O)NCCc2cnn(-c3ccccc3)c2)CCCCN1C(=O)c1ccccc1
InChIInChI=1S/C25H28N4O2/c1-25(15-8-9-17-28(25)23(30)21-10-4-2-5-11-21)24(31)26-16-14-20-18-27-29(19-20)22-12-6-3-7-13-22/h2-7,10-13,18-19H,8-9,14-17H2,1H3,(H,26,31)/t25-/m0/s1
InChIKeySXRGIXVXXXAHBC-VWLOTQADSA-N
XLogP3.62
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzoyl-2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-benzoyl-2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2-carboxamide (CID 97349528) is (2S)-1-benzoyl-2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-benzoyl-2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-benzoyl-2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2-carboxamide is C[C@@]1(C(=O)NCCc2cnn(-c3ccccc3)c2)CCCCN1C(=O)c1ccccc1.
What is the InChIKey of (2S)-1-benzoyl-2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2-carboxamide?
The InChIKey is SXRGIXVXXXAHBC-VWLOTQADSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-25(15-8-9-17-28(25)23(30)21-10-4-2-5-11-21)24(31)26-16-14-20-18-27-29(19-20)22-12-6-3-7-13-22/h2-7,10-13,18-19H,8-9,14-17H2,1H3,(H,26,31)/t25-/m0/s1.
What are the key properties of (2S)-1-benzoyl-2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2-carboxamide?
(2S)-1-benzoyl-2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzoyl-2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 97349528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).