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

C32H46F2N4O4 — CID 24781644

IUPACN-[(1S)-3-[1'-[(5-ethyl-1,3-dioxan-5-yl)methyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCCC1(CN2CC3(CC4CCC(C3)N4CC[C@H](NC(=O)C3CCC(F)(F)CC3)c3ccccc3)NC2=O)COCOC1
InChIInChI=1S/C32H46F2N4O4/c1-2-30(20-41-22-42-21-30)18-37-19-31(36-29(37)40)16-25-8-9-26(17-31)38(25)15-12-27(23-6-4-3-5-7-23)35-28(39)24-10-13-32(33,34)14-11-24/h3-7,24-27H,2,8-22H2,1H3,(H,35,39)(H,36,40)/t25?,26?,27-,31?/m0/s1
InChIKeyGXHOGTUOUNWUCK-TXPAIMKMSA-N
MW588.74 g/mol
LogP4.85
Rot. Bonds9

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

N-[(1S)-3-[1'-[(5-ethyl-1,3-dioxan-5-yl)methyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 24781644) has the molecular formula C32H46F2N4O4 and a molecular weight of 588.74 g/mol. Its IUPAC name is N-[(1S)-3-[1'-[(5-ethyl-1,3-dioxan-5-yl)methyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[1'-[(5-ethyl-1,3-dioxan-5-yl)methyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID24781644
Molecular FormulaC32H46F2N4O4
Molecular Weight588.74 g/mol
Exact Mass588.35
IUPAC NameN-[(1S)-3-[1'-[(5-ethyl-1,3-dioxan-5-yl)methyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCCC1(CN2CC3(CC4CCC(C3)N4CC[C@H](NC(=O)C3CCC(F)(F)CC3)c3ccccc3)NC2=O)COCOC1
InChIInChI=1S/C32H46F2N4O4/c1-2-30(20-41-22-42-21-30)18-37-19-31(36-29(37)40)16-25-8-9-26(17-31)38(25)15-12-27(23-6-4-3-5-7-23)35-28(39)24-10-13-32(33,34)14-11-24/h3-7,24-27H,2,8-22H2,1H3,(H,35,39)(H,36,40)/t25?,26?,27-,31?/m0/s1
InChIKeyGXHOGTUOUNWUCK-TXPAIMKMSA-N
XLogP4.85
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.74
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-3-[1'-[(5-ethyl-1,3-dioxan-5-yl)methyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[(1S)-3-[1'-ethyl-3'-(2-methylpropyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 143238912
N-[(1S)-3-(2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827681
N-[(1S)-3-(2',4'-dioxo-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827727
4,4-difluoro-N-[(1S)-3-[3'-(2-methylpropyl)-1'-(oxan-4-ylmethyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride
CID 24781055
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
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
N-[(1S)-3-(3'-ethyl-2',5'-dioxo-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827757
4,4-difluoro-N-[3-[1'-(oxan-4-yl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
CID 72572309
N-[(1S)-3-(2',5'-dioxo-1'-phenyl-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827705
N-[(1S)-3-[1'-(cyclopropylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827716
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
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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[1'-[(5-ethyl-1,3-dioxan-5-yl)methyl]-2'-oxospiro[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'-[(5-ethyl-1,3-dioxan-5-yl)methyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (CID 24781644) is N-[(1S)-3-[1'-[(5-ethyl-1,3-dioxan-5-yl)methyl]-2'-oxospiro[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'-[(5-ethyl-1,3-dioxan-5-yl)methyl]-2'-oxospiro[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'-[(5-ethyl-1,3-dioxan-5-yl)methyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is CCC1(CN2CC3(CC4CCC(C3)N4CC[C@H](NC(=O)C3CCC(F)(F)CC3)c3ccccc3)NC2=O)COCOC1.
What is the InChIKey of N-[(1S)-3-[1'-[(5-ethyl-1,3-dioxan-5-yl)methyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is GXHOGTUOUNWUCK-TXPAIMKMSA-N. The full InChI is InChI=1S/C32H46F2N4O4/c1-2-30(20-41-22-42-21-30)18-37-19-31(36-29(37)40)16-25-8-9-26(17-31)38(25)15-12-27(23-6-4-3-5-7-23)35-28(39)24-10-13-32(33,34)14-11-24/h3-7,24-27H,2,8-22H2,1H3,(H,35,39)(H,36,40)/t25?,26?,27-,31?/m0/s1.
What are the key properties of N-[(1S)-3-[1'-[(5-ethyl-1,3-dioxan-5-yl)methyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[(1S)-3-[1'-[(5-ethyl-1,3-dioxan-5-yl)methyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 588.74 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[1'-[(5-ethyl-1,3-dioxan-5-yl)methyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 24781644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).