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

C25H29F2N3O3 — CID 93196655

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

N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide (PubChem CID 93196655) has the molecular formula C25H29F2N3O3 and a molecular weight of 457.52 g/mol. Its IUPAC name is N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
• PubChem CID: 93196655
• Molecular Formula: C25H29F2N3O3
• Molecular Weight: 457.52 g/mol
• Exact Mass: 457.22
• IUPAC Name: N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
• SMILES: CC[C@@H](C)NC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C1CCN(C(=O)c2ccccc2F)CC1
• InChI: InChI=1S/C25H29F2N3O3/c1-3-16(2)28-24(32)22(29-23(31)18-8-10-19(26)11-9-18)17-12-14-30(15-13-17)25(33)20-6-4-5-7-21(20)27/h4-11,16-17,22H,3,12-15H2,1-2H3,(H,28,32)(H,29,31)/t16-,22+/m1/s1
• InChIKey: UXUGVNJFUJRDRA-ZHRRBRCNSA-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-[[(2R)-butan-2-yl]amino]-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide?

The IUPAC name of N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide (CID 93196655) is N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide.

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

The canonical SMILES for N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-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)c2ccccc2F)CC1.

What is the InChIKey of N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide?

The InChIKey is UXUGVNJFUJRDRA-ZHRRBRCNSA-N. The full InChI is InChI=1S/C25H29F2N3O3/c1-3-16(2)28-24(32)22(29-23(31)18-8-10-19(26)11-9-18)17-12-14-30(15-13-17)25(33)20-6-4-5-7-21(20)27/h4-11,16-17,22H,3,12-15H2,1-2H3,(H,28,32)(H,29,31)/t16-,22+/m1/s1.

What are the key properties of N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide?

N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-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-[[(2R)-butan-2-yl]amino]-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide is sourced from PubChem (CID 93196655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).