N-[(1S)-3-(1'-benzyl-3'-ethyl-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

About N-[(1S)-3-(1'-benzyl-3'-ethyl-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

N-[(1S)-3-(1'-benzyl-3'-ethyl-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 59827666) has the molecular formula C34H42F2N4O3 and a molecular weight of 592.73 g/mol. Its IUPAC name is N-[(1S)-3-(1'-benzyl-3'-ethyl-2',5'-dioxospiro[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'-benzyl-3'-ethyl-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID	59827666
Molecular Formula	C34H42F2N4O3
Molecular Weight	592.73 g/mol
Exact Mass	592.32
IUPAC Name	N-[(1S)-3-(1'-benzyl-3'-ethyl-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILES	CCN1C(=O)N(Cc2ccccc2)C(=O)C12CC1CCC(C2)N1CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChI	InChI=1S/C34H42F2N4O3/c1-2-40-32(43)39(23-24-9-5-3-6-10-24)31(42)33(40)21-27-13-14-28(22-33)38(27)20-17-29(25-11-7-4-8-12-25)37-30(41)26-15-18-34(35,36)19-16-26/h3-12,26-29H,2,13-23H2,1H3,(H,37,41)/t27?,28?,29-,33?/m0/s1
InChIKey	KASWKPZQLMUJJV-JWODEITQSA-N
XLogP	5.91
TPSA	72.96 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.73
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-(1'-benzyl-3'-ethyl-2',5'-dioxospiro[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'-benzyl-3'-ethyl-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (CID 59827666) is N-[(1S)-3-(1'-benzyl-3'-ethyl-2',5'-dioxospiro[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'-benzyl-3'-ethyl-2',5'-dioxospiro[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'-benzyl-3'-ethyl-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is CCN1C(=O)N(Cc2ccccc2)C(=O)C12CC1CCC(C2)N1CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1.

What is the InChIKey of N-[(1S)-3-(1'-benzyl-3'-ethyl-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

The InChIKey is KASWKPZQLMUJJV-JWODEITQSA-N. The full InChI is InChI=1S/C34H42F2N4O3/c1-2-40-32(43)39(23-24-9-5-3-6-10-24)31(42)33(40)21-27-13-14-28(22-33)38(27)20-17-29(25-11-7-4-8-12-25)37-30(41)26-15-18-34(35,36)19-16-26/h3-12,26-29H,2,13-23H2,1H3,(H,37,41)/t27?,28?,29-,33?/m0/s1.

What are the key properties of N-[(1S)-3-(1'-benzyl-3'-ethyl-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

N-[(1S)-3-(1'-benzyl-3'-ethyl-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 592.73 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-(1'-benzyl-3'-ethyl-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 59827666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).