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

C31H46F2N4O2 — CID 143238912

IUPACN-[(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
SMILESCCN1CC2(CC3CCC(C2)N3CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)N(CC(C)C)C1=O
InChIInChI=1S/C31H46F2N4O2/c1-4-35-21-30(37(29(35)39)20-22(2)3)18-25-10-11-26(19-30)36(25)17-14-27(23-8-6-5-7-9-23)34-28(38)24-12-15-31(32,33)16-13-24/h5-9,22,24-27H,4,10-21H2,1-3H3,(H,34,38)/t25?,26?,27-,30?/m0/s1
InChIKeyNSUWGUHYHZLXST-SGMAJBGTSA-N
MW544.73 g/mol
LogP5.84
Rot. Bonds9

About 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

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 (PubChem CID 143238912) has the molecular formula C31H46F2N4O2 and a molecular weight of 544.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID143238912
Molecular FormulaC31H46F2N4O2
Molecular Weight544.73 g/mol
Exact Mass544.36
IUPAC NameN-[(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
SMILESCCN1CC2(CC3CCC(C2)N3CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)N(CC(C)C)C1=O
InChIInChI=1S/C31H46F2N4O2/c1-4-35-21-30(37(29(35)39)20-22(2)3)18-25-10-11-26(19-30)36(25)17-14-27(23-8-6-5-7-9-23)34-28(38)24-12-15-31(32,33)16-13-24/h5-9,22,24-27H,4,10-21H2,1-3H3,(H,34,38)/t25?,26?,27-,30?/m0/s1
InChIKeyNSUWGUHYHZLXST-SGMAJBGTSA-N
XLogP5.84
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.73
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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-[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'-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-[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-(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
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
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
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
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
4-ethoxy-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
CID 58248237

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CC2(CC3CCC(C2)N3CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)N(CC(C)C)C1=O.
What is the InChIKey of 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?
The InChIKey is NSUWGUHYHZLXST-SGMAJBGTSA-N. The full InChI is InChI=1S/C31H46F2N4O2/c1-4-35-21-30(37(29(35)39)20-22(2)3)18-25-10-11-26(19-30)36(25)17-14-27(23-8-6-5-7-9-23)34-28(38)24-12-15-31(32,33)16-13-24/h5-9,22,24-27H,4,10-21H2,1-3H3,(H,34,38)/t25?,26?,27-,30?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 544.73 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143238912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).