N-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C26H30FN3O5 — CID 93198486

IUPACN-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CNC(=O)[C@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C26H30FN3O5/c1-16(2)14-28-25(32)23(29-24(31)18-7-8-21-22(13-18)35-15-34-21)17-9-11-30(12-10-17)26(33)19-5-3-4-6-20(19)27/h3-8,13,16-17,23H,9-12,14-15H2,1-2H3,(H,28,32)(H,29,31)/t23-/m1/s1
InChIKeyCOACFADJFKKDKK-HSZRJFAPSA-N
MW483.54 g/mol
LogP2.98
Rot. Bonds7

About N-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 93198486) has the molecular formula C26H30FN3O5 and a molecular weight of 483.54 g/mol. Its IUPAC name is N-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID93198486
Molecular FormulaC26H30FN3O5
Molecular Weight483.54 g/mol
Exact Mass483.22
IUPAC NameN-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CNC(=O)[C@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C26H30FN3O5/c1-16(2)14-28-25(32)23(29-24(31)18-7-8-21-22(13-18)35-15-34-21)17-9-11-30(12-10-17)26(33)19-5-3-4-6-20(19)27/h3-8,13,16-17,23H,9-12,14-15H2,1-2H3,(H,28,32)(H,29,31)/t23-/m1/s1
InChIKeyCOACFADJFKKDKK-HSZRJFAPSA-N
XLogP2.98
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-2-fluorobenzamide
CID 42840203
N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-2-methylbenzamide
CID 93196564
N-[(1S)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-4-methoxybenzamide
CID 93197437
N-[(1S)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93200450
N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93200661
N-[2-(2-methylpropylamino)-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46020849
N-[2-(cyclopropylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46151858
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198599
N-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(propylamino)ethyl]-3-methylbenzamide
CID 93198980
N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198570
N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46151859
N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46019927

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 93198486) is N-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is CC(C)CNC(=O)[C@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of N-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is COACFADJFKKDKK-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H30FN3O5/c1-16(2)14-28-25(32)23(29-24(31)18-7-8-21-22(13-18)35-15-34-21)17-9-11-30(12-10-17)26(33)19-5-3-4-6-20(19)27/h3-8,13,16-17,23H,9-12,14-15H2,1-2H3,(H,28,32)(H,29,31)/t23-/m1/s1.
What are the key properties of N-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 483.54 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 93198486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).