N-[3-[2-[2-[ethanimidoyl-(7-hex-5-ynoyl-7-azaspiro[3.5]nonane-2-carboximidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

C41H60F2N6O2 — CID 176953639

IUPACN-[3-[2-[2-[ethanimidoyl-(7-hex-5-ynoyl-7-azaspiro[3.5]nonane-2-carboximidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILES[H]/N=C(/C1CC2(CCN(C(=O)CCCC#C)CC2)C1)N(/C(C)=N/[H])C(C)CC1CCC(C)N1CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C41H60F2N6O2/c1-5-6-8-13-37(50)47-24-21-40(22-25-47)27-34(28-40)38(45)49(31(4)44)30(3)26-35-15-14-29(2)48(35)23-18-36(32-11-9-7-10-12-32)46-39(51)33-16-19-41(42,43)20-17-33/h1,7,9-12,29-30,33-36,44-45H,6,8,13-28H2,2-4H3,(H,46,51)/b44-31+,45-38-
InChIKeyUHQVBYCHJICLJX-XLSNBAMFSA-N
MW706.97 g/mol
LogP7.79
Rot. Bonds13

About N-[3-[2-[2-[ethanimidoyl-(7-hex-5-ynoyl-7-azaspiro[3.5]nonane-2-carboximidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

N-[3-[2-[2-[ethanimidoyl-(7-hex-5-ynoyl-7-azaspiro[3.5]nonane-2-carboximidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 176953639) has the molecular formula C41H60F2N6O2 and a molecular weight of 706.97 g/mol. Its IUPAC name is N-[3-[2-[2-[ethanimidoyl-(7-hex-5-ynoyl-7-azaspiro[3.5]nonane-2-carboximidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[2-[ethanimidoyl-(7-hex-5-ynoyl-7-azaspiro[3.5]nonane-2-carboximidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID176953639
Molecular FormulaC41H60F2N6O2
Molecular Weight706.97 g/mol
Exact Mass706.47
IUPAC NameN-[3-[2-[2-[ethanimidoyl-(7-hex-5-ynoyl-7-azaspiro[3.5]nonane-2-carboximidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILES[H]/N=C(/C1CC2(CCN(C(=O)CCCC#C)CC2)C1)N(/C(C)=N/[H])C(C)CC1CCC(C)N1CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C41H60F2N6O2/c1-5-6-8-13-37(50)47-24-21-40(22-25-47)27-34(28-40)38(45)49(31(4)44)30(3)26-35-15-14-29(2)48(35)23-18-36(32-11-9-7-10-12-32)46-39(51)33-16-19-41(42,43)20-17-33/h1,7,9-12,29-30,33-36,44-45H,6,8,13-28H2,2-4H3,(H,46,51)/b44-31+,45-38-
InChIKeyUHQVBYCHJICLJX-XLSNBAMFSA-N
XLogP7.79
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.97
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[3-[2-[2-[ethanimidoyl-(7-hex-5-ynoyl-7-azaspiro[3.5]nonane-2-carboximidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-N-ethanimidoyl-7-[4-[2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]butanoyl]-7-azaspiro[3.5]nonane-2-carboximidamide
CID 176954150
N-[(1S)-3-[3-[ethanimidoyl-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperidine-4-carboximidoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 176953687
4,4-difluorocyclohexane-1-carbaldehyde;N-ethanimidoyl-N-[1-[4-methyl-1-[3-(methylamino)-3-phenylpropyl]azetidin-2-yl]propan-2-yl]ethanimidamide;2-methylpentane
CID 176953961
N-[3-[3-[2,5-dimethylhexanimidoyl(ethanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 123618218
[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-ethanimidoyl-[1-[3-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-3,9-diazaspiro[5.5]undecan-9-yl]propanoyl]azetidine-3-carboximidoyl]azanium
CID 176953775
11-aminoundecanal;ethane;N-ethanimidoyl-2-methyl-N-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]propanimidamide;ethene;3-methylbutan-2-imine
CID 176954065
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-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[11-[[3-[2-[2-[ethanimidoyl(2-methylpropanimidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]amino]-11-oxoundecyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N-formyl-N-propylbenzamide
CID 176954086
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-(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
ethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate
CID 10131981
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[ethanimidoyl-(7-hex-5-ynoyl-7-azaspiro[3.5]nonane-2-carboximidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[3-[2-[2-[ethanimidoyl-(7-hex-5-ynoyl-7-azaspiro[3.5]nonane-2-carboximidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (CID 176953639) is N-[3-[2-[2-[ethanimidoyl-(7-hex-5-ynoyl-7-azaspiro[3.5]nonane-2-carboximidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[3-[2-[2-[ethanimidoyl-(7-hex-5-ynoyl-7-azaspiro[3.5]nonane-2-carboximidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[3-[2-[2-[ethanimidoyl-(7-hex-5-ynoyl-7-azaspiro[3.5]nonane-2-carboximidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is [H]/N=C(/C1CC2(CCN(C(=O)CCCC#C)CC2)C1)N(/C(C)=N/[H])C(C)CC1CCC(C)N1CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1.
What is the InChIKey of N-[3-[2-[2-[ethanimidoyl-(7-hex-5-ynoyl-7-azaspiro[3.5]nonane-2-carboximidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is UHQVBYCHJICLJX-XLSNBAMFSA-N. The full InChI is InChI=1S/C41H60F2N6O2/c1-5-6-8-13-37(50)47-24-21-40(22-25-47)27-34(28-40)38(45)49(31(4)44)30(3)26-35-15-14-29(2)48(35)23-18-36(32-11-9-7-10-12-32)46-39(51)33-16-19-41(42,43)20-17-33/h1,7,9-12,29-30,33-36,44-45H,6,8,13-28H2,2-4H3,(H,46,51)/b44-31+,45-38-.
What are the key properties of N-[3-[2-[2-[ethanimidoyl-(7-hex-5-ynoyl-7-azaspiro[3.5]nonane-2-carboximidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[3-[2-[2-[ethanimidoyl-(7-hex-5-ynoyl-7-azaspiro[3.5]nonane-2-carboximidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 706.97 g/mol, XLogP of 7.79, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[ethanimidoyl-(7-hex-5-ynoyl-7-azaspiro[3.5]nonane-2-carboximidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 176953639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).