4,4-difluoro-N-[(1S)-3-[3'-(2-methylpropyl)-1'-(oxan-4-ylmethyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride

C35H53ClF2N4O3 — CID 24781055

About 4,4-difluoro-N-[(1S)-3-[3'-(2-methylpropyl)-1'-(oxan-4-ylmethyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride

4,4-difluoro-N-[(1S)-3-[3'-(2-methylpropyl)-1'-(oxan-4-ylmethyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 24781055) has the molecular formula C35H53ClF2N4O3 and a molecular weight of 651.28 g/mol. Its IUPAC name is 4,4-difluoro-N-[(1S)-3-[3'-(2-methylpropyl)-1'-(oxan-4-ylmethyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4,4-difluoro-N-[(1S)-3-[3'-(2-methylpropyl)-1'-(oxan-4-ylmethyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride
• PubChem CID: 24781055
• Molecular Formula: C35H53ClF2N4O3
• Molecular Weight: 651.28 g/mol
• Exact Mass: 650.38
• IUPAC Name: 4,4-difluoro-N-[(1S)-3-[3'-(2-methylpropyl)-1'-(oxan-4-ylmethyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride
• SMILES: CC(C)CN1C(=O)N(CC2CCOCC2)CC12CC1CCC(C2)N1CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1.Cl
• InChI: InChI=1S/C35H52F2N4O3.ClH/c1-25(2)22-41-33(43)39(23-26-13-18-44-19-14-26)24-34(41)20-29-8-9-30(21-34)40(29)17-12-31(27-6-4-3-5-7-27)38-32(42)28-10-15-35(36,37)16-11-28;/h3-7,25-26,28-31H,8-24H2,1-2H3,(H,38,42);1H/t29?,30?,31-,34?;/m0./s1
• InChIKey: BZRZTCXSVZHMCO-VXRFIGCGSA-N
• XLogP: 6.67
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.28
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[(1S)-3-[3'-(2-methylpropyl)-1'-(oxan-4-ylmethyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride?

The IUPAC name of 4,4-difluoro-N-[(1S)-3-[3'-(2-methylpropyl)-1'-(oxan-4-ylmethyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride (CID 24781055) is 4,4-difluoro-N-[(1S)-3-[3'-(2-methylpropyl)-1'-(oxan-4-ylmethyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride.

What is the SMILES notation for 4,4-difluoro-N-[(1S)-3-[3'-(2-methylpropyl)-1'-(oxan-4-ylmethyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride?

The canonical SMILES for 4,4-difluoro-N-[(1S)-3-[3'-(2-methylpropyl)-1'-(oxan-4-ylmethyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride is CC(C)CN1C(=O)N(CC2CCOCC2)CC12CC1CCC(C2)N1CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1.Cl.

What is the InChIKey of 4,4-difluoro-N-[(1S)-3-[3'-(2-methylpropyl)-1'-(oxan-4-ylmethyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride?

The InChIKey is BZRZTCXSVZHMCO-VXRFIGCGSA-N. The full InChI is InChI=1S/C35H52F2N4O3.ClH/c1-25(2)22-41-33(43)39(23-26-13-18-44-19-14-26)24-34(41)20-29-8-9-30(21-34)40(29)17-12-31(27-6-4-3-5-7-27)38-32(42)28-10-15-35(36,37)16-11-28;/h3-7,25-26,28-31H,8-24H2,1-2H3,(H,38,42);1H/t29?,30?,31-,34?;/m0./s1.

What are the key properties of 4,4-difluoro-N-[(1S)-3-[3'-(2-methylpropyl)-1'-(oxan-4-ylmethyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride?

4,4-difluoro-N-[(1S)-3-[3'-(2-methylpropyl)-1'-(oxan-4-ylmethyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 651.28 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-N-[(1S)-3-[3'-(2-methylpropyl)-1'-(oxan-4-ylmethyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 24781055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).