4,4-difluoro-N-[(1S)-3-[1'-methyl-3'-(2-methylpropyl)-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride

C30H43ClF2N4O3 — CID 159196532

IUPAC4,4-difluoro-N-[(1S)-3-[1'-methyl-3'-(2-methylpropyl)-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCC(C)CN1C(=O)N(C)C(=O)C12CC1CCC(C2)N1CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1.Cl
InChIInChI=1S/C30H42F2N4O3.ClH/c1-20(2)19-36-28(39)34(3)27(38)29(36)17-23-9-10-24(18-29)35(23)16-13-25(21-7-5-4-6-8-21)33-26(37)22-11-14-30(31,32)15-12-22;/h4-8,20,22-25H,9-19H2,1-3H3,(H,33,37);1H/t23?,24?,25-,29?;/m0./s1
InChIKeyHHXAREUIYGTGEW-ZRNWVSMWSA-N
MW581.15 g/mol
LogP5.40
Rot. Bonds8

About 4,4-difluoro-N-[(1S)-3-[1'-methyl-3'-(2-methylpropyl)-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride

4,4-difluoro-N-[(1S)-3-[1'-methyl-3'-(2-methylpropyl)-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 159196532) has the molecular formula C30H43ClF2N4O3 and a molecular weight of 581.15 g/mol. Its IUPAC name is 4,4-difluoro-N-[(1S)-3-[1'-methyl-3'-(2-methylpropyl)-2',5'-dioxospiro[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-[1'-methyl-3'-(2-methylpropyl)-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride
PubChem CID159196532
Molecular FormulaC30H43ClF2N4O3
Molecular Weight581.15 g/mol
Exact Mass580.30
IUPAC Name4,4-difluoro-N-[(1S)-3-[1'-methyl-3'-(2-methylpropyl)-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCC(C)CN1C(=O)N(C)C(=O)C12CC1CCC(C2)N1CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1.Cl
InChIInChI=1S/C30H42F2N4O3.ClH/c1-20(2)19-36-28(39)34(3)27(38)29(36)17-23-9-10-24(18-29)35(23)16-13-25(21-7-5-4-6-8-21)33-26(37)22-11-14-30(31,32)15-12-22;/h4-8,20,22-25H,9-19H2,1-3H3,(H,33,37);1H/t23?,24?,25-,29?;/m0./s1
InChIKeyHHXAREUIYGTGEW-ZRNWVSMWSA-N
XLogP5.40
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.15
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[(1S)-3-[1'-methyl-3'-(2-methylpropyl)-2',5'-dioxospiro[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-[1'-methyl-3'-(2-methylpropyl)-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride (CID 159196532) is 4,4-difluoro-N-[(1S)-3-[1'-methyl-3'-(2-methylpropyl)-2',5'-dioxospiro[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-[1'-methyl-3'-(2-methylpropyl)-2',5'-dioxospiro[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-[1'-methyl-3'-(2-methylpropyl)-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride is CC(C)CN1C(=O)N(C)C(=O)C12CC1CCC(C2)N1CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1.Cl.
What is the InChIKey of 4,4-difluoro-N-[(1S)-3-[1'-methyl-3'-(2-methylpropyl)-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is HHXAREUIYGTGEW-ZRNWVSMWSA-N. The full InChI is InChI=1S/C30H42F2N4O3.ClH/c1-20(2)19-36-28(39)34(3)27(38)29(36)17-23-9-10-24(18-29)35(23)16-13-25(21-7-5-4-6-8-21)33-26(37)22-11-14-30(31,32)15-12-22;/h4-8,20,22-25H,9-19H2,1-3H3,(H,33,37);1H/t23?,24?,25-,29?;/m0./s1.
What are the key properties of 4,4-difluoro-N-[(1S)-3-[1'-methyl-3'-(2-methylpropyl)-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride?
4,4-difluoro-N-[(1S)-3-[1'-methyl-3'-(2-methylpropyl)-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 581.15 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[(1S)-3-[1'-methyl-3'-(2-methylpropyl)-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 159196532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).