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

C25H29F2N3O3 — CID 93196660

IUPACN-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
SMILESCC[C@H](C)NC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C25H29F2N3O3/c1-3-16(2)28-24(32)22(29-23(31)18-7-9-20(26)10-8-18)17-11-13-30(14-12-17)25(33)19-5-4-6-21(27)15-19/h4-10,15-17,22H,3,11-14H2,1-2H3,(H,28,32)(H,29,31)/t16-,22-/m0/s1
InChIKeyAKVJMGOUGSAADG-AOMKIAJQSA-N
MW457.52 g/mol
LogP3.53
Rot. Bonds7

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

N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide (PubChem CID 93196660) has the molecular formula C25H29F2N3O3 and a molecular weight of 457.52 g/mol. Its IUPAC name is N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
PubChem CID93196660
Molecular FormulaC25H29F2N3O3
Molecular Weight457.52 g/mol
Exact Mass457.22
IUPAC NameN-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
SMILESCC[C@H](C)NC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C25H29F2N3O3/c1-3-16(2)28-24(32)22(29-23(31)18-7-9-20(26)10-8-18)17-11-13-30(14-12-17)25(33)19-5-4-6-21(27)15-19/h4-10,15-17,22H,3,11-14H2,1-2H3,(H,28,32)(H,29,31)/t16-,22-/m0/s1
InChIKeyAKVJMGOUGSAADG-AOMKIAJQSA-N
XLogP3.53
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-[[(2R)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]benzamide
CID 93199454
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 93196675
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-3-methylbenzamide
CID 93198889
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide
CID 93196442
N-[2-(cyclopropylamino)-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 46019160
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)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 93196655
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]benzamide
CID 93199443
N-[(1R)-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-4-methylbenzamide
CID 93199679
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-4-methylbenzamide
CID 93199800

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide?
The IUPAC name of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide (CID 93196660) is N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide?
The canonical SMILES for N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide is CC[C@H](C)NC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C1CCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide?
The InChIKey is AKVJMGOUGSAADG-AOMKIAJQSA-N. The full InChI is InChI=1S/C25H29F2N3O3/c1-3-16(2)28-24(32)22(29-23(31)18-7-9-20(26)10-8-18)17-11-13-30(14-12-17)25(33)19-5-4-6-21(27)15-19/h4-10,15-17,22H,3,11-14H2,1-2H3,(H,28,32)(H,29,31)/t16-,22-/m0/s1.
What are the key properties of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide?
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide has a molecular weight of 457.52 g/mol, XLogP of 3.53, 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-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide is sourced from PubChem (CID 93196660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).