N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-carboxamide

C25H31F2N3O2 — CID 58054597

About N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-carboxamide

N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-carboxamide (PubChem CID 58054597) has the molecular formula C25H31F2N3O2 and a molecular weight of 443.54 g/mol. Its IUPAC name is N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-carboxamide
• PubChem CID: 58054597
• Molecular Formula: C25H31F2N3O2
• Molecular Weight: 443.54 g/mol
• Exact Mass: 443.24
• IUPAC Name: N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-carboxamide
• SMILES: CC(F)(F)C[C@H](NC(=O)N1CCCC2(CCCc3ccccc32)C1)C(=O)CC1(C#N)CC1
• InChI: InChI=1S/C25H31F2N3O2/c1-23(26,27)14-20(21(31)15-24(16-28)11-12-24)29-22(32)30-13-5-10-25(17-30)9-4-7-18-6-2-3-8-19(18)25/h2-3,6,8,20H,4-5,7,9-15,17H2,1H3,(H,29,32)/t20-,25?/m0/s1
• InChIKey: WCBWNGQJSJFSET-JINQPTGOSA-N
• XLogP: 4.74
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.54
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-carboxamide?

The IUPAC name of N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-carboxamide (CID 58054597) is N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-carboxamide.

What is the SMILES notation for N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-carboxamide?

The canonical SMILES for N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-carboxamide is CC(F)(F)C[C@H](NC(=O)N1CCCC2(CCCc3ccccc32)C1)C(=O)CC1(C#N)CC1.

What is the InChIKey of N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-carboxamide?

The InChIKey is WCBWNGQJSJFSET-JINQPTGOSA-N. The full InChI is InChI=1S/C25H31F2N3O2/c1-23(26,27)14-20(21(31)15-24(16-28)11-12-24)29-22(32)30-13-5-10-25(17-30)9-4-7-18-6-2-3-8-19(18)25/h2-3,6,8,20H,4-5,7,9-15,17H2,1H3,(H,29,32)/t20-,25?/m0/s1.

What are the key properties of N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-carboxamide?

N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-carboxamide has a molecular weight of 443.54 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-carboxamide is sourced from PubChem (CID 58054597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).