1'-(2,2-difluoroethyl)-8-[[(3S,4S)-1-(1-methylcyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one

C34H50F2N4O2 — CID 11541576

IUPAC1'-(2,2-difluoroethyl)-8-[[(3S,4S)-1-(1-methylcyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one
SMILESCC(C)CN1C(=O)N(CC(F)F)CC12CC1CCC(C2)N1C[C@H]1CN(C(=O)C2(C)CCCCC2)C[C@@H]1c1ccccc1
InChIInChI=1S/C34H50F2N4O2/c1-24(2)18-40-32(42)38(22-30(35)36)23-34(40)16-27-12-13-28(17-34)39(27)20-26-19-37(21-29(26)25-10-6-4-7-11-25)31(41)33(3)14-8-5-9-15-33/h4,6-7,10-11,24,26-30H,5,8-9,12-23H2,1-3H3/t26-,27?,28?,29-,34?/m1/s1
InChIKeyADNQKPSFGMRETD-DZFQMEOBSA-N
MW584.80 g/mol
LogP6.22
Rot. Bonds8

About 1'-(2,2-difluoroethyl)-8-[[(3S,4S)-1-(1-methylcyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one

1'-(2,2-difluoroethyl)-8-[[(3S,4S)-1-(1-methylcyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one (PubChem CID 11541576) has the molecular formula C34H50F2N4O2 and a molecular weight of 584.80 g/mol. Its IUPAC name is 1'-(2,2-difluoroethyl)-8-[[(3S,4S)-1-(1-methylcyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one.

Molecular Properties

Compound Name1'-(2,2-difluoroethyl)-8-[[(3S,4S)-1-(1-methylcyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one
PubChem CID11541576
Molecular FormulaC34H50F2N4O2
Molecular Weight584.80 g/mol
Exact Mass584.39
IUPAC Name1'-(2,2-difluoroethyl)-8-[[(3S,4S)-1-(1-methylcyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one
SMILESCC(C)CN1C(=O)N(CC(F)F)CC12CC1CCC(C2)N1C[C@H]1CN(C(=O)C2(C)CCCCC2)C[C@@H]1c1ccccc1
InChIInChI=1S/C34H50F2N4O2/c1-24(2)18-40-32(42)38(22-30(35)36)23-34(40)16-27-12-13-28(17-34)39(27)20-26-19-37(21-29(26)25-10-6-4-7-11-25)31(41)33(3)14-8-5-9-15-33/h4,6-7,10-11,24,26-30H,5,8-9,12-23H2,1-3H3/t26-,27?,28?,29-,34?/m1/s1
InChIKeyADNQKPSFGMRETD-DZFQMEOBSA-N
XLogP6.22
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.80
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-(2,2-difluoroethyl)-8-[[(3S,4S)-1-(1-methylcyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one?
The IUPAC name of 1'-(2,2-difluoroethyl)-8-[[(3S,4S)-1-(1-methylcyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one (CID 11541576) is 1'-(2,2-difluoroethyl)-8-[[(3S,4S)-1-(1-methylcyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one.
What is the SMILES notation for 1'-(2,2-difluoroethyl)-8-[[(3S,4S)-1-(1-methylcyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one?
The canonical SMILES for 1'-(2,2-difluoroethyl)-8-[[(3S,4S)-1-(1-methylcyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one is CC(C)CN1C(=O)N(CC(F)F)CC12CC1CCC(C2)N1C[C@H]1CN(C(=O)C2(C)CCCCC2)C[C@@H]1c1ccccc1.
What is the InChIKey of 1'-(2,2-difluoroethyl)-8-[[(3S,4S)-1-(1-methylcyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one?
The InChIKey is ADNQKPSFGMRETD-DZFQMEOBSA-N. The full InChI is InChI=1S/C34H50F2N4O2/c1-24(2)18-40-32(42)38(22-30(35)36)23-34(40)16-27-12-13-28(17-34)39(27)20-26-19-37(21-29(26)25-10-6-4-7-11-25)31(41)33(3)14-8-5-9-15-33/h4,6-7,10-11,24,26-30H,5,8-9,12-23H2,1-3H3/t26-,27?,28?,29-,34?/m1/s1.
What are the key properties of 1'-(2,2-difluoroethyl)-8-[[(3S,4S)-1-(1-methylcyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one?
1'-(2,2-difluoroethyl)-8-[[(3S,4S)-1-(1-methylcyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one has a molecular weight of 584.80 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2,2-difluoroethyl)-8-[[(3S,4S)-1-(1-methylcyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one is sourced from PubChem (CID 11541576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).