N-[(1S)-1-[1-[(2R)-2-acetamido-3-methylbutanoyl]piperidin-4-yl]-2-(2-methylphenyl)ethyl]-N-methyl-2-pyrazol-1-ylacetamide

C27H39N5O3 — CID 42373402

IUPACN-[(1S)-1-[1-[(2R)-2-acetamido-3-methylbutanoyl]piperidin-4-yl]-2-(2-methylphenyl)ethyl]-N-methyl-2-pyrazol-1-ylacetamide
SMILESCC(=O)N[C@@H](C(=O)N1CCC([C@H](Cc2ccccc2C)N(C)C(=O)Cn2cccn2)CC1)C(C)C
InChIInChI=1S/C27H39N5O3/c1-19(2)26(29-21(4)33)27(35)31-15-11-22(12-16-31)24(17-23-10-7-6-9-20(23)3)30(5)25(34)18-32-14-8-13-28-32/h6-10,13-14,19,22,24,26H,11-12,15-18H2,1-5H3,(H,29,33)/t24-,26+/m0/s1
InChIKeyIGLFGPYNQMIOIW-AZGAKELHSA-N
MW481.64 g/mol
LogP2.66
Rot. Bonds9

About N-[(1S)-1-[1-[(2R)-2-acetamido-3-methylbutanoyl]piperidin-4-yl]-2-(2-methylphenyl)ethyl]-N-methyl-2-pyrazol-1-ylacetamide

N-[(1S)-1-[1-[(2R)-2-acetamido-3-methylbutanoyl]piperidin-4-yl]-2-(2-methylphenyl)ethyl]-N-methyl-2-pyrazol-1-ylacetamide (PubChem CID 42373402) has the molecular formula C27H39N5O3 and a molecular weight of 481.64 g/mol. Its IUPAC name is N-[(1S)-1-[1-[(2R)-2-acetamido-3-methylbutanoyl]piperidin-4-yl]-2-(2-methylphenyl)ethyl]-N-methyl-2-pyrazol-1-ylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-[1-[(2R)-2-acetamido-3-methylbutanoyl]piperidin-4-yl]-2-(2-methylphenyl)ethyl]-N-methyl-2-pyrazol-1-ylacetamide
PubChem CID42373402
Molecular FormulaC27H39N5O3
Molecular Weight481.64 g/mol
Exact Mass481.31
IUPAC NameN-[(1S)-1-[1-[(2R)-2-acetamido-3-methylbutanoyl]piperidin-4-yl]-2-(2-methylphenyl)ethyl]-N-methyl-2-pyrazol-1-ylacetamide
SMILESCC(=O)N[C@@H](C(=O)N1CCC([C@H](Cc2ccccc2C)N(C)C(=O)Cn2cccn2)CC1)C(C)C
InChIInChI=1S/C27H39N5O3/c1-19(2)26(29-21(4)33)27(35)31-15-11-22(12-16-31)24(17-23-10-7-6-9-20(23)3)30(5)25(34)18-32-14-8-13-28-32/h6-10,13-14,19,22,24,26H,11-12,15-18H2,1-5H3,(H,29,33)/t24-,26+/m0/s1
InChIKeyIGLFGPYNQMIOIW-AZGAKELHSA-N
XLogP2.66
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-[1-[(2S)-2-acetamido-3-methylbutanoyl]piperidin-4-yl]-2-(2-methylphenyl)ethyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 42373403
N-methyl-N-[(1R)-2-(2-methylphenyl)-1-[1-[(2S)-2-phenoxypropanoyl]piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide
CID 26320957
N-methyl-N-[(1R)-2-(2-methylphenyl)-1-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide
CID 42192828
N-methyl-N-[(1R)-2-(2-methylphenyl)-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide
CID 42370535
N-methyl-N-[2-(2-methylphenyl)-1-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide
CID 45187460
N-methyl-N-[(1S)-2-(2-methylphenyl)-1-[1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide
CID 42380292
N-[(2R)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]acetamide
CID 8641727
N-methyl-N-[(1R)-1-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]-2-phenylethyl]-2-pyrazol-1-ylacetamide
CID 42238452
N-[1-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-2-phenylethyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 126462774
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-methylphenyl)propanamide
CID 24758299
ethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate
CID 78780374
N-[(1R)-2-(2,4-difluorophenyl)-1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]ethyl]-N-methylpropanamide
CID 42321493

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-[(2R)-2-acetamido-3-methylbutanoyl]piperidin-4-yl]-2-(2-methylphenyl)ethyl]-N-methyl-2-pyrazol-1-ylacetamide?
The IUPAC name of N-[(1S)-1-[1-[(2R)-2-acetamido-3-methylbutanoyl]piperidin-4-yl]-2-(2-methylphenyl)ethyl]-N-methyl-2-pyrazol-1-ylacetamide (CID 42373402) is N-[(1S)-1-[1-[(2R)-2-acetamido-3-methylbutanoyl]piperidin-4-yl]-2-(2-methylphenyl)ethyl]-N-methyl-2-pyrazol-1-ylacetamide.
What is the SMILES notation for N-[(1S)-1-[1-[(2R)-2-acetamido-3-methylbutanoyl]piperidin-4-yl]-2-(2-methylphenyl)ethyl]-N-methyl-2-pyrazol-1-ylacetamide?
The canonical SMILES for N-[(1S)-1-[1-[(2R)-2-acetamido-3-methylbutanoyl]piperidin-4-yl]-2-(2-methylphenyl)ethyl]-N-methyl-2-pyrazol-1-ylacetamide is CC(=O)N[C@@H](C(=O)N1CCC([C@H](Cc2ccccc2C)N(C)C(=O)Cn2cccn2)CC1)C(C)C.
What is the InChIKey of N-[(1S)-1-[1-[(2R)-2-acetamido-3-methylbutanoyl]piperidin-4-yl]-2-(2-methylphenyl)ethyl]-N-methyl-2-pyrazol-1-ylacetamide?
The InChIKey is IGLFGPYNQMIOIW-AZGAKELHSA-N. The full InChI is InChI=1S/C27H39N5O3/c1-19(2)26(29-21(4)33)27(35)31-15-11-22(12-16-31)24(17-23-10-7-6-9-20(23)3)30(5)25(34)18-32-14-8-13-28-32/h6-10,13-14,19,22,24,26H,11-12,15-18H2,1-5H3,(H,29,33)/t24-,26+/m0/s1.
What are the key properties of N-[(1S)-1-[1-[(2R)-2-acetamido-3-methylbutanoyl]piperidin-4-yl]-2-(2-methylphenyl)ethyl]-N-methyl-2-pyrazol-1-ylacetamide?
N-[(1S)-1-[1-[(2R)-2-acetamido-3-methylbutanoyl]piperidin-4-yl]-2-(2-methylphenyl)ethyl]-N-methyl-2-pyrazol-1-ylacetamide has a molecular weight of 481.64 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[1-[(2R)-2-acetamido-3-methylbutanoyl]piperidin-4-yl]-2-(2-methylphenyl)ethyl]-N-methyl-2-pyrazol-1-ylacetamide is sourced from PubChem (CID 42373402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).