N-[(1S)-3-[1'-(cyclopropylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

C32H46F2N4O2 — CID 59827716

About N-[(1S)-3-[1'-(cyclopropylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

N-[(1S)-3-[1'-(cyclopropylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 59827716) has the molecular formula C32H46F2N4O2 and a molecular weight of 556.74 g/mol. Its IUPAC name is N-[(1S)-3-[1'-(cyclopropylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[1'-(cyclopropylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
• PubChem CID: 59827716
• Molecular Formula: C32H46F2N4O2
• Molecular Weight: 556.74 g/mol
• Exact Mass: 556.36
• IUPAC Name: N-[(1S)-3-[1'-(cyclopropylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
• SMILES: CC(C)N1C(=O)N(CC2CC2)CC12CC1CCC(C2)N1CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
• InChI: InChI=1S/C32H46F2N4O2/c1-22(2)38-30(40)36(20-23-8-9-23)21-31(38)18-26-10-11-27(19-31)37(26)17-14-28(24-6-4-3-5-7-24)35-29(39)25-12-15-32(33,34)16-13-25/h3-7,22-23,25-28H,8-21H2,1-2H3,(H,35,39)/t26?,27?,28-,31?/m0/s1
• InChIKey: OTFQIGFIYNHMKX-XGTGMTIESA-N
• XLogP: 5.98
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.74
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[1'-(cyclopropylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

The IUPAC name of N-[(1S)-3-[1'-(cyclopropylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (CID 59827716) is N-[(1S)-3-[1'-(cyclopropylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

What is the SMILES notation for N-[(1S)-3-[1'-(cyclopropylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

The canonical SMILES for N-[(1S)-3-[1'-(cyclopropylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is CC(C)N1C(=O)N(CC2CC2)CC12CC1CCC(C2)N1CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1.

What is the InChIKey of N-[(1S)-3-[1'-(cyclopropylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

The InChIKey is OTFQIGFIYNHMKX-XGTGMTIESA-N. The full InChI is InChI=1S/C32H46F2N4O2/c1-22(2)38-30(40)36(20-23-8-9-23)21-31(38)18-26-10-11-27(19-31)37(26)17-14-28(24-6-4-3-5-7-24)35-29(39)25-12-15-32(33,34)16-13-25/h3-7,22-23,25-28H,8-21H2,1-2H3,(H,35,39)/t26?,27?,28-,31?/m0/s1.

What are the key properties of N-[(1S)-3-[1'-(cyclopropylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

N-[(1S)-3-[1'-(cyclopropylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 556.74 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[1'-(cyclopropylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 59827716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).