N-[(1S)-1-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide

C28H31FN4O2 — CID 42482332

IUPACN-[(1S)-1-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
SMILESCN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(C(=O)/C=C/c2ccccc2F)CC1
InChIInChI=1S/C28H31FN4O2/c1-31-17-16-25(30-31)28(35)32(2)26(20-21-8-4-3-5-9-21)23-14-18-33(19-15-23)27(34)13-12-22-10-6-7-11-24(22)29/h3-13,16-17,23,26H,14-15,18-20H2,1-2H3/b13-12+/t26-/m0/s1
InChIKeyLUGWXLXPICQDRS-JYSHFMIGSA-N
MW474.58 g/mol
LogP4.19
Rot. Bonds7

About N-[(1S)-1-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide

N-[(1S)-1-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide (PubChem CID 42482332) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is N-[(1S)-1-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
PubChem CID42482332
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC NameN-[(1S)-1-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
SMILESCN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(C(=O)/C=C/c2ccccc2F)CC1
InChIInChI=1S/C28H31FN4O2/c1-31-17-16-25(30-31)28(35)32(2)26(20-21-8-4-3-5-9-21)23-14-18-33(19-15-23)27(34)13-12-22-10-6-7-11-24(22)29/h3-13,16-17,23,26H,14-15,18-20H2,1-2H3/b13-12+/t26-/m0/s1
InChIKeyLUGWXLXPICQDRS-JYSHFMIGSA-N
XLogP4.19
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,1-dimethyl-N-[(1S)-1-[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]-2-phenylethyl]pyrazole-3-carboxamide
CID 26322216
N-[1-[1-(2-methoxybenzoyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 45185640
methyl 2-[4-[(1S)-1-[methyl-(1-methylpyrazole-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carbonyl]benzoate
CID 42319511
N-[(1R)-1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42448955
N,1-dimethyl-N-[(1S)-2-phenyl-1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]ethyl]pyrazole-3-carboxamide
CID 42482388
N-[1-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 45204564
N-[(1S)-1-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42237070
N-[(1S)-1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 26278045
N-[2-(3-methoxyphenyl)-1-[1-(2-phenylpropanoyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 45190022
N-[2-(3-methoxyphenyl)-1-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 45190136
N-[(1S)-2-(3-methoxyphenyl)-1-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 25365472
1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091913

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide (CID 42482332) is N-[(1S)-1-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide is CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(C(=O)/C=C/c2ccccc2F)CC1.
What is the InChIKey of N-[(1S)-1-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide?
The InChIKey is LUGWXLXPICQDRS-JYSHFMIGSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-31-17-16-25(30-31)28(35)32(2)26(20-21-8-4-3-5-9-21)23-14-18-33(19-15-23)27(34)13-12-22-10-6-7-11-24(22)29/h3-13,16-17,23,26H,14-15,18-20H2,1-2H3/b13-12+/t26-/m0/s1.
What are the key properties of N-[(1S)-1-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide?
N-[(1S)-1-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide has a molecular weight of 474.58 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 42482332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).