4,4-difluoro-N-[(1S)-3-(2'-oxo-1'-phenyl-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride

C34H45ClF2N4O2 — CID 162333833

IUPAC4,4-difluoro-N-[(1S)-3-(2'-oxo-1'-phenyl-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCC(C)N1C(=O)N(c2ccccc2)CC12CC1CCC(C2)N1CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1.Cl
InChIInChI=1S/C34H44F2N4O2.ClH/c1-24(2)40-32(42)39(27-11-7-4-8-12-27)23-33(40)21-28-13-14-29(22-33)38(28)20-17-30(25-9-5-3-6-10-25)37-31(41)26-15-18-34(35,36)19-16-26;/h3-12,24,26,28-30H,13-23H2,1-2H3,(H,37,41);1H/t28?,29?,30-,33?;/m0./s1
InChIKeyLIUMABFWBLJHIH-JJQPSCQUSA-N
MW615.21 g/mol
LogP7.20
Rot. Bonds8

About 4,4-difluoro-N-[(1S)-3-(2'-oxo-1'-phenyl-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride

4,4-difluoro-N-[(1S)-3-(2'-oxo-1'-phenyl-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 162333833) has the molecular formula C34H45ClF2N4O2 and a molecular weight of 615.21 g/mol. Its IUPAC name is 4,4-difluoro-N-[(1S)-3-(2'-oxo-1'-phenyl-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name4,4-difluoro-N-[(1S)-3-(2'-oxo-1'-phenyl-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride
PubChem CID162333833
Molecular FormulaC34H45ClF2N4O2
Molecular Weight615.21 g/mol
Exact Mass614.32
IUPAC Name4,4-difluoro-N-[(1S)-3-(2'-oxo-1'-phenyl-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCC(C)N1C(=O)N(c2ccccc2)CC12CC1CCC(C2)N1CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1.Cl
InChIInChI=1S/C34H44F2N4O2.ClH/c1-24(2)40-32(42)39(27-11-7-4-8-12-27)23-33(40)21-28-13-14-29(22-33)38(28)20-17-30(25-9-5-3-6-10-25)37-31(41)26-15-18-34(35,36)19-16-26;/h3-12,24,26,28-30H,13-23H2,1-2H3,(H,37,41);1H/t28?,29?,30-,33?;/m0./s1
InChIKeyLIUMABFWBLJHIH-JJQPSCQUSA-N
XLogP7.20
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.21
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4,4-difluoro-N-[(1S)-3-(2'-oxo-1'-phenyl-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[(1S)-3-(2'-oxo-1'-phenyl-3'-propan-2-ylspiro[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-(2'-oxo-1'-phenyl-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride (CID 162333833) is 4,4-difluoro-N-[(1S)-3-(2'-oxo-1'-phenyl-3'-propan-2-ylspiro[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-(2'-oxo-1'-phenyl-3'-propan-2-ylspiro[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-(2'-oxo-1'-phenyl-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride is CC(C)N1C(=O)N(c2ccccc2)CC12CC1CCC(C2)N1CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1.Cl.
What is the InChIKey of 4,4-difluoro-N-[(1S)-3-(2'-oxo-1'-phenyl-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is LIUMABFWBLJHIH-JJQPSCQUSA-N. The full InChI is InChI=1S/C34H44F2N4O2.ClH/c1-24(2)40-32(42)39(27-11-7-4-8-12-27)23-33(40)21-28-13-14-29(22-33)38(28)20-17-30(25-9-5-3-6-10-25)37-31(41)26-15-18-34(35,36)19-16-26;/h3-12,24,26,28-30H,13-23H2,1-2H3,(H,37,41);1H/t28?,29?,30-,33?;/m0./s1.
What are the key properties of 4,4-difluoro-N-[(1S)-3-(2'-oxo-1'-phenyl-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride?
4,4-difluoro-N-[(1S)-3-(2'-oxo-1'-phenyl-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 615.21 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[(1S)-3-(2'-oxo-1'-phenyl-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 162333833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).