N-[2-(cyclopropylamino)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide

C25H28FN3O3 — CID 46020508

IUPACN-[2-(cyclopropylamino)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)NC2CC2)C2CCN(C(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C25H28FN3O3/c1-16-6-8-18(9-7-16)23(30)28-22(24(31)27-19-10-11-19)17-12-14-29(15-13-17)25(32)20-4-2-3-5-21(20)26/h2-9,17,19,22H,10-15H2,1H3,(H,27,31)(H,28,30)
InChIKeyDFAZTVCDNGHMGI-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.06
Rot. Bonds6

About N-[2-(cyclopropylamino)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide

N-[2-(cyclopropylamino)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide (PubChem CID 46020508) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
PubChem CID46020508
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC NameN-[2-(cyclopropylamino)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)NC2CC2)C2CCN(C(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C25H28FN3O3/c1-16-6-8-18(9-7-16)23(30)28-22(24(31)27-19-10-11-19)17-12-14-29(15-13-17)25(32)20-4-2-3-5-21(20)26/h2-9,17,19,22H,10-15H2,1H3,(H,27,31)(H,28,30)
InChIKeyDFAZTVCDNGHMGI-UHFFFAOYSA-N
XLogP3.06
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide?
The IUPAC name of N-[2-(cyclopropylamino)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide (CID 46020508) is N-[2-(cyclopropylamino)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-(cyclopropylamino)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(C(=O)NC2CC2)C2CCN(C(=O)c3ccccc3F)CC2)cc1.
What is the InChIKey of N-[2-(cyclopropylamino)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide?
The InChIKey is DFAZTVCDNGHMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-16-6-8-18(9-7-16)23(30)28-22(24(31)27-19-10-11-19)17-12-14-29(15-13-17)25(32)20-4-2-3-5-21(20)26/h2-9,17,19,22H,10-15H2,1H3,(H,27,31)(H,28,30).
What are the key properties of N-[2-(cyclopropylamino)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide?
N-[2-(cyclopropylamino)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide has a molecular weight of 437.52 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide is sourced from PubChem (CID 46020508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).