N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide

C16H22F2N4O2 — CID 172887676

IUPACN-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
SMILESC=CC(=O)N1CCC(F)(F)[C@H](NC(=O)CCn2nc(C)cc2C)C1
InChIInChI=1S/C16H22F2N4O2/c1-4-15(24)21-8-6-16(17,18)13(10-21)19-14(23)5-7-22-12(3)9-11(2)20-22/h4,9,13H,1,5-8,10H2,2-3H3,(H,19,23)/t13-/m1/s1
InChIKeyJQOZJZUPLWXGBX-CYBMUJFWSA-N
MW340.37 g/mol
LogP1.43
Rot. Bonds5

About N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide

N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide (PubChem CID 172887676) has the molecular formula C16H22F2N4O2 and a molecular weight of 340.37 g/mol. Its IUPAC name is N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
PubChem CID172887676
Molecular FormulaC16H22F2N4O2
Molecular Weight340.37 g/mol
Exact Mass340.17
IUPAC NameN-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
SMILESC=CC(=O)N1CCC(F)(F)[C@H](NC(=O)CCn2nc(C)cc2C)C1
InChIInChI=1S/C16H22F2N4O2/c1-4-15(24)21-8-6-16(17,18)13(10-21)19-14(23)5-7-22-12(3)9-11(2)20-22/h4,9,13H,1,5-8,10H2,2-3H3,(H,19,23)/t13-/m1/s1
InChIKeyJQOZJZUPLWXGBX-CYBMUJFWSA-N
XLogP1.43
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
The IUPAC name of N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide (CID 172887676) is N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide is C=CC(=O)N1CCC(F)(F)[C@H](NC(=O)CCn2nc(C)cc2C)C1.
What is the InChIKey of N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
The InChIKey is JQOZJZUPLWXGBX-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22F2N4O2/c1-4-15(24)21-8-6-16(17,18)13(10-21)19-14(23)5-7-22-12(3)9-11(2)20-22/h4,9,13H,1,5-8,10H2,2-3H3,(H,19,23)/t13-/m1/s1.
What are the key properties of N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide has a molecular weight of 340.37 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide is sourced from PubChem (CID 172887676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).