N-[(1S)-3-(1'-methyl-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide;hydrochloride

C30H42ClF3N4O3 — CID 157159596

About N-[(1S)-3-(1'-methyl-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide;hydrochloride

N-[(1S)-3-(1'-methyl-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide;hydrochloride (PubChem CID 157159596) has the molecular formula C30H42ClF3N4O3 and a molecular weight of 599.14 g/mol. Its IUPAC name is N-[(1S)-3-(1'-methyl-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(1S)-3-(1'-methyl-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide;hydrochloride
• PubChem CID: 157159596
• Molecular Formula: C30H42ClF3N4O3
• Molecular Weight: 599.14 g/mol
• Exact Mass: 598.29
• IUPAC Name: N-[(1S)-3-(1'-methyl-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide;hydrochloride
• SMILES: CC(C)N1C(=O)N(C)C(=O)C12CC1CCC(C2)N1CC[C@H](NC(=O)C1CCC(C(F)(F)F)CC1)c1ccccc1.Cl
• InChI: InChI=1S/C30H41F3N4O3.ClH/c1-19(2)37-28(40)35(3)27(39)29(37)17-23-13-14-24(18-29)36(23)16-15-25(20-7-5-4-6-8-20)34-26(38)21-9-11-22(12-10-21)30(31,32)33;/h4-8,19,21-25H,9-18H2,1-3H3,(H,34,38);1H/t21?,22?,23?,24?,25-,29?;/m0./s1
• InChIKey: YSGNQOYYIHQFCB-GKBWJIPSSA-N
• XLogP: 5.69
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.14
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-(1'-methyl-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide;hydrochloride?

The IUPAC name of N-[(1S)-3-(1'-methyl-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide;hydrochloride (CID 157159596) is N-[(1S)-3-(1'-methyl-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide;hydrochloride.

What is the SMILES notation for N-[(1S)-3-(1'-methyl-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide;hydrochloride?

The canonical SMILES for N-[(1S)-3-(1'-methyl-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide;hydrochloride is CC(C)N1C(=O)N(C)C(=O)C12CC1CCC(C2)N1CC[C@H](NC(=O)C1CCC(C(F)(F)F)CC1)c1ccccc1.Cl.

What is the InChIKey of N-[(1S)-3-(1'-methyl-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide;hydrochloride?

The InChIKey is YSGNQOYYIHQFCB-GKBWJIPSSA-N. The full InChI is InChI=1S/C30H41F3N4O3.ClH/c1-19(2)37-28(40)35(3)27(39)29(37)17-23-13-14-24(18-29)36(23)16-15-25(20-7-5-4-6-8-20)34-26(38)21-9-11-22(12-10-21)30(31,32)33;/h4-8,19,21-25H,9-18H2,1-3H3,(H,34,38);1H/t21?,22?,23?,24?,25-,29?;/m0./s1.

What are the key properties of N-[(1S)-3-(1'-methyl-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide;hydrochloride?

N-[(1S)-3-(1'-methyl-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 599.14 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-(1'-methyl-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 157159596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).