N-[2-(butan-2-ylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide

C26H32FN3O3 — CID 46019064

IUPACN-[2-(butan-2-ylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide
SMILESCCC(C)NC(=O)C(NC(=O)c1ccccc1F)C1CCN(C(=O)c2ccccc2C)CC1
InChIInChI=1S/C26H32FN3O3/c1-4-18(3)28-25(32)23(29-24(31)21-11-7-8-12-22(21)27)19-13-15-30(16-14-19)26(33)20-10-6-5-9-17(20)2/h5-12,18-19,23H,4,13-16H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyKWPBRTJHSCLUNV-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.70
Rot. Bonds7

About N-[2-(butan-2-ylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide

N-[2-(butan-2-ylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide (PubChem CID 46019064) has the molecular formula C26H32FN3O3 and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[2-(butan-2-ylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(butan-2-ylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide
PubChem CID46019064
Molecular FormulaC26H32FN3O3
Molecular Weight453.56 g/mol
Exact Mass453.24
IUPAC NameN-[2-(butan-2-ylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide
SMILESCCC(C)NC(=O)C(NC(=O)c1ccccc1F)C1CCN(C(=O)c2ccccc2C)CC1
InChIInChI=1S/C26H32FN3O3/c1-4-18(3)28-25(32)23(29-24(31)21-11-7-8-12-22(21)27)19-13-15-30(16-14-19)26(33)20-10-6-5-9-17(20)2/h5-12,18-19,23H,4,13-16H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyKWPBRTJHSCLUNV-UHFFFAOYSA-N
XLogP3.70
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide
CID 93196404
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93197809
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199826
2-fluoro-N-[(1S)-2-(2-methoxyethylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]benzamide
CID 93196391
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 93196655
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide
CID 93196442
4-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[(2-methylbenzoyl)amino]-2-oxoethyl]-N-ethylpiperidine-1-carboxamide
CID 93200287
N-[2-(butan-2-ylamino)-1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 46019617
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93197824
N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-2-methylbenzamide
CID 42840332
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93197838
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 97496251

Frequently Asked Questions

What is the IUPAC name of N-[2-(butan-2-ylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide?
The IUPAC name of N-[2-(butan-2-ylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide (CID 46019064) is N-[2-(butan-2-ylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-(butan-2-ylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-(butan-2-ylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide is CCC(C)NC(=O)C(NC(=O)c1ccccc1F)C1CCN(C(=O)c2ccccc2C)CC1.
What is the InChIKey of N-[2-(butan-2-ylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide?
The InChIKey is KWPBRTJHSCLUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O3/c1-4-18(3)28-25(32)23(29-24(31)21-11-7-8-12-22(21)27)19-13-15-30(16-14-19)26(33)20-10-6-5-9-17(20)2/h5-12,18-19,23H,4,13-16H2,1-3H3,(H,28,32)(H,29,31).
What are the key properties of N-[2-(butan-2-ylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide?
N-[2-(butan-2-ylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide has a molecular weight of 453.56 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(butan-2-ylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide is sourced from PubChem (CID 46019064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).