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

C25H29F2N3O3 — CID 93196442

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

N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide (PubChem CID 93196442) 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]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide
• PubChem CID: 93196442
• Molecular Formula: C25H29F2N3O3
• Molecular Weight: 457.52 g/mol
• Exact Mass: 457.22
• IUPAC Name: N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide
• SMILES: CC[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1F)C1CCN(C(=O)c2cccc(F)c2)CC1
• InChI: InChI=1S/C25H29F2N3O3/c1-3-16(2)28-24(32)22(29-23(31)20-9-4-5-10-21(20)27)17-11-13-30(14-12-17)25(33)18-7-6-8-19(26)15-18/h4-10,15-17,22H,3,11-14H2,1-2H3,(H,28,32)(H,29,31)/t16-,22-/m0/s1
• InChIKey: QLAWIOITLWJPSS-AOMKIAJQSA-N
• XLogP: 3.53
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.52
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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]-2-fluorobenzamide?

The IUPAC name of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide (CID 93196442) is N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide.

What is the SMILES notation for N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide?

The canonical SMILES for N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide is CC[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1F)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]-2-fluorobenzamide?

The InChIKey is QLAWIOITLWJPSS-AOMKIAJQSA-N. The full InChI is InChI=1S/C25H29F2N3O3/c1-3-16(2)28-24(32)22(29-23(31)20-9-4-5-10-21(20)27)17-11-13-30(14-12-17)25(33)18-7-6-8-19(26)15-18/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]-2-fluorobenzamide?

N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-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]-2-fluorobenzamide is sourced from PubChem (CID 93196442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).