N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-3-methylbenzamide

C26H32FN3O3 — CID 93198889

IUPACN-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-3-methylbenzamide
SMILESCC[C@H](C)NC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H32FN3O3/c1-4-18(3)28-25(32)23(29-24(31)21-7-5-6-17(2)16-21)19-12-14-30(15-13-19)26(33)20-8-10-22(27)11-9-20/h5-11,16,18-19,23H,4,12-15H2,1-3H3,(H,28,32)(H,29,31)/t18-,23-/m0/s1
InChIKeySJYGKKLVPMRVEQ-MBSDFSHPSA-N
MW453.56 g/mol
LogP3.70
Rot. Bonds7

About N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-3-methylbenzamide

N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-3-methylbenzamide (PubChem CID 93198889) has the molecular formula C26H32FN3O3 and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-3-methylbenzamide
PubChem CID93198889
Molecular FormulaC26H32FN3O3
Molecular Weight453.56 g/mol
Exact Mass453.24
IUPAC NameN-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-3-methylbenzamide
SMILESCC[C@H](C)NC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H32FN3O3/c1-4-18(3)28-25(32)23(29-24(31)21-7-5-6-17(2)16-21)19-12-14-30(15-13-19)26(33)20-8-10-22(27)11-9-20/h5-11,16,18-19,23H,4,12-15H2,1-3H3,(H,28,32)(H,29,31)/t18-,23-/m0/s1
InChIKeySJYGKKLVPMRVEQ-MBSDFSHPSA-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-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 93196675
N-[2-(butan-2-ylamino)-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 46019147
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 93196657
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 93196660
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-4-methylbenzamide
CID 93199800
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93197809
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199805
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]benzamide
CID 93199454
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-fluorobenzamide
CID 93196622
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]benzamide
CID 93199443
N-[(1S)-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(propylamino)ethyl]-3-methylbenzamide
CID 93198983
N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-3-methylbenzamide
CID 42840409

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-3-methylbenzamide?
The IUPAC name of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-3-methylbenzamide (CID 93198889) is N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-3-methylbenzamide.
What is the SMILES notation for N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-3-methylbenzamide?
The canonical SMILES for N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-3-methylbenzamide is CC[C@H](C)NC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-3-methylbenzamide?
The InChIKey is SJYGKKLVPMRVEQ-MBSDFSHPSA-N. The full InChI is InChI=1S/C26H32FN3O3/c1-4-18(3)28-25(32)23(29-24(31)21-7-5-6-17(2)16-21)19-12-14-30(15-13-19)26(33)20-8-10-22(27)11-9-20/h5-11,16,18-19,23H,4,12-15H2,1-3H3,(H,28,32)(H,29,31)/t18-,23-/m0/s1.
What are the key properties of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-3-methylbenzamide?
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-3-methylbenzamide 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-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-3-methylbenzamide is sourced from PubChem (CID 93198889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).