4,4-difluoro-N-[(1S)-3-[1'-(2-methoxyethyl)-3'-(2-methylpropyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide

C32H48F2N4O3 — CID 59827766

IUPAC4,4-difluoro-N-[(1S)-3-[1'-(2-methoxyethyl)-3'-(2-methylpropyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
SMILESCOCCN1CC2(CC3CCC(C2)N3CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)N(CC(C)C)C1=O
InChIInChI=1S/C32H48F2N4O3/c1-23(2)21-38-30(40)36(17-18-41-3)22-31(38)19-26-9-10-27(20-31)37(26)16-13-28(24-7-5-4-6-8-24)35-29(39)25-11-14-32(33,34)15-12-25/h4-8,23,25-28H,9-22H2,1-3H3,(H,35,39)/t26?,27?,28-,31?/m0/s1
InChIKeyLBSQUWAIYOKSQC-XGTGMTIESA-N
MW574.76 g/mol
LogP5.47
Rot. Bonds11

About 4,4-difluoro-N-[(1S)-3-[1'-(2-methoxyethyl)-3'-(2-methylpropyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide

4,4-difluoro-N-[(1S)-3-[1'-(2-methoxyethyl)-3'-(2-methylpropyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide (PubChem CID 59827766) has the molecular formula C32H48F2N4O3 and a molecular weight of 574.76 g/mol. Its IUPAC name is 4,4-difluoro-N-[(1S)-3-[1'-(2-methoxyethyl)-3'-(2-methylpropyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-[(1S)-3-[1'-(2-methoxyethyl)-3'-(2-methylpropyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
PubChem CID59827766
Molecular FormulaC32H48F2N4O3
Molecular Weight574.76 g/mol
Exact Mass574.37
IUPAC Name4,4-difluoro-N-[(1S)-3-[1'-(2-methoxyethyl)-3'-(2-methylpropyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
SMILESCOCCN1CC2(CC3CCC(C2)N3CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)N(CC(C)C)C1=O
InChIInChI=1S/C32H48F2N4O3/c1-23(2)21-38-30(40)36(17-18-41-3)22-31(38)19-26-9-10-27(20-31)37(26)16-13-28(24-7-5-4-6-8-24)35-29(39)25-11-14-32(33,34)15-12-25/h4-8,23,25-28H,9-22H2,1-3H3,(H,35,39)/t26?,27?,28-,31?/m0/s1
InChIKeyLBSQUWAIYOKSQC-XGTGMTIESA-N
XLogP5.47
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.76
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,4-difluoro-N-[(1S)-3-[1'-(2-methoxyethyl)-3'-(2-methylpropyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[(1S)-3-[1'-(2-methoxyethyl)-3'-(2-methylpropyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?
The IUPAC name of 4,4-difluoro-N-[(1S)-3-[1'-(2-methoxyethyl)-3'-(2-methylpropyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide (CID 59827766) is 4,4-difluoro-N-[(1S)-3-[1'-(2-methoxyethyl)-3'-(2-methylpropyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-[(1S)-3-[1'-(2-methoxyethyl)-3'-(2-methylpropyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4,4-difluoro-N-[(1S)-3-[1'-(2-methoxyethyl)-3'-(2-methylpropyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide is COCCN1CC2(CC3CCC(C2)N3CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)N(CC(C)C)C1=O.
What is the InChIKey of 4,4-difluoro-N-[(1S)-3-[1'-(2-methoxyethyl)-3'-(2-methylpropyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?
The InChIKey is LBSQUWAIYOKSQC-XGTGMTIESA-N. The full InChI is InChI=1S/C32H48F2N4O3/c1-23(2)21-38-30(40)36(17-18-41-3)22-31(38)19-26-9-10-27(20-31)37(26)16-13-28(24-7-5-4-6-8-24)35-29(39)25-11-14-32(33,34)15-12-25/h4-8,23,25-28H,9-22H2,1-3H3,(H,35,39)/t26?,27?,28-,31?/m0/s1.
What are the key properties of 4,4-difluoro-N-[(1S)-3-[1'-(2-methoxyethyl)-3'-(2-methylpropyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?
4,4-difluoro-N-[(1S)-3-[1'-(2-methoxyethyl)-3'-(2-methylpropyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide has a molecular weight of 574.76 g/mol, XLogP of 5.47, 11 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'-(2-methoxyethyl)-3'-(2-methylpropyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 59827766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).