N-[(1S)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide

C25H28FN3O3 — CID 93199002

IUPACN-[(1S)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide
SMILESC=CCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C25H28FN3O3/c1-3-13-27-24(31)22(28-23(30)19-8-6-7-17(2)16-19)18-11-14-29(15-12-18)25(32)20-9-4-5-10-21(20)26/h3-10,16,18,22H,1,11-15H2,2H3,(H,27,31)(H,28,30)/t22-/m0/s1
InChIKeyYMMXEQCTFOWXGH-QFIPXVFZSA-N
MW437.52 g/mol
LogP3.09
Rot. Bonds7

About N-[(1S)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide

N-[(1S)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide (PubChem CID 93199002) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[(1S)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide
PubChem CID93199002
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC NameN-[(1S)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide
SMILESC=CCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C25H28FN3O3/c1-3-13-27-24(31)22(28-23(30)19-8-6-7-17(2)16-19)18-11-14-29(15-12-18)25(32)20-9-4-5-10-21(20)26/h3-10,16,18,22H,1,11-15H2,2H3,(H,27,31)(H,28,30)/t22-/m0/s1
InChIKeyYMMXEQCTFOWXGH-QFIPXVFZSA-N
XLogP3.09
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(propylamino)ethyl]-3-methylbenzamide
CID 93198980
N-[(1R)-1-[1-(2-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide
CID 93199019
N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide
CID 42840419
N-[(1S)-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide
CID 93199016
3-methyl-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 42840420
3-methyl-N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide
CID 93198994
N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 46020368
N-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(propylamino)ethyl]-4-methylbenzamide
CID 46020543
N-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(propylamino)ethyl]-3-methoxybenzamide
CID 46019816
N-[(1S)-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 93199501
N-[(1S)-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(propylamino)ethyl]-3-methylbenzamide
CID 93198983
N-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 46020372

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide?
The IUPAC name of N-[(1S)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide (CID 93199002) is N-[(1S)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide?
The canonical SMILES for N-[(1S)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide is C=CCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of N-[(1S)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide?
The InChIKey is YMMXEQCTFOWXGH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-3-13-27-24(31)22(28-23(30)19-8-6-7-17(2)16-19)18-11-14-29(15-12-18)25(32)20-9-4-5-10-21(20)26/h3-10,16,18,22H,1,11-15H2,2H3,(H,27,31)(H,28,30)/t22-/m0/s1.
What are the key properties of N-[(1S)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide?
N-[(1S)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide has a molecular weight of 437.52 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide is sourced from PubChem (CID 93199002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).