N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-4-[(3-pyrimidin-5-ylphenyl)methyl]piperidine-4-carboxamide

C23H28N4O2 — CID 125015982

IUPACN-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-4-[(3-pyrimidin-5-ylphenyl)methyl]piperidine-4-carboxamide
SMILESCNC(=O)C1(Cc2cccc(-c3cncnc3)c2)CCN(C(=O)[C@@H]2C[C@@H]2C)CC1
InChIInChI=1S/C23H28N4O2/c1-16-10-20(16)21(28)27-8-6-23(7-9-27,22(29)24-2)12-17-4-3-5-18(11-17)19-13-25-15-26-14-19/h3-5,11,13-16,20H,6-10,12H2,1-2H3,(H,24,29)/t16-,20+/m0/s1
InChIKeyWXJUBGPLXLBXKU-OXJNMPFZSA-N
MW392.50 g/mol
LogP2.70
Rot. Bonds5

About N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-4-[(3-pyrimidin-5-ylphenyl)methyl]piperidine-4-carboxamide

N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-4-[(3-pyrimidin-5-ylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 125015982) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-4-[(3-pyrimidin-5-ylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-4-[(3-pyrimidin-5-ylphenyl)methyl]piperidine-4-carboxamide
PubChem CID125015982
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC NameN-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-4-[(3-pyrimidin-5-ylphenyl)methyl]piperidine-4-carboxamide
SMILESCNC(=O)C1(Cc2cccc(-c3cncnc3)c2)CCN(C(=O)[C@@H]2C[C@@H]2C)CC1
InChIInChI=1S/C23H28N4O2/c1-16-10-20(16)21(28)27-8-6-23(7-9-27,22(29)24-2)12-17-4-3-5-18(11-17)19-13-25-15-26-14-19/h3-5,11,13-16,20H,6-10,12H2,1-2H3,(H,24,29)/t16-,20+/m0/s1
InChIKeyWXJUBGPLXLBXKU-OXJNMPFZSA-N
XLogP2.70
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-4-[(3-pyrimidin-5-ylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-4-[(3-pyrimidin-5-ylphenyl)methyl]piperidine-4-carboxamide (CID 125015982) is N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-4-[(3-pyrimidin-5-ylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-4-[(3-pyrimidin-5-ylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-4-[(3-pyrimidin-5-ylphenyl)methyl]piperidine-4-carboxamide is CNC(=O)C1(Cc2cccc(-c3cncnc3)c2)CCN(C(=O)[C@@H]2C[C@@H]2C)CC1.
What is the InChIKey of N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-4-[(3-pyrimidin-5-ylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is WXJUBGPLXLBXKU-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-16-10-20(16)21(28)27-8-6-23(7-9-27,22(29)24-2)12-17-4-3-5-18(11-17)19-13-25-15-26-14-19/h3-5,11,13-16,20H,6-10,12H2,1-2H3,(H,24,29)/t16-,20+/m0/s1.
What are the key properties of N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-4-[(3-pyrimidin-5-ylphenyl)methyl]piperidine-4-carboxamide?
N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-4-[(3-pyrimidin-5-ylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 392.50 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-4-[(3-pyrimidin-5-ylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 125015982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).