N-[4-[3-[ethanimidoyl(2-methylpropanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-phenylbutyl]-4,4-difluorocyclohexane-1-carboxamide

C31H47F2N5O — CID 123237368

IUPACN-[4-[3-[ethanimidoyl(2-methylpropanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-phenylbutyl]-4,4-difluorocyclohexane-1-carboxamide
SMILES[H]/N=C(\C)N(/C(=N/[H])C(C)C)C1CC2CCC(C1)N2CCC(C)(CNC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C31H47F2N5O/c1-21(2)28(35)38(22(3)34)27-18-25-10-11-26(19-27)37(25)17-16-30(4,24-8-6-5-7-9-24)20-36-29(39)23-12-14-31(32,33)15-13-23/h5-9,21,23,25-27,34-35H,10-20H2,1-4H3,(H,36,39)/b34-22+,35-28+
InChIKeyGPHRRHXJWCJLIK-KCBHIXOPSA-N
MW543.75 g/mol
LogP6.20
Rot. Bonds9

About N-[4-[3-[ethanimidoyl(2-methylpropanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-phenylbutyl]-4,4-difluorocyclohexane-1-carboxamide

N-[4-[3-[ethanimidoyl(2-methylpropanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-phenylbutyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 123237368) has the molecular formula C31H47F2N5O and a molecular weight of 543.75 g/mol. Its IUPAC name is N-[4-[3-[ethanimidoyl(2-methylpropanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-phenylbutyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[ethanimidoyl(2-methylpropanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-phenylbutyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID123237368
Molecular FormulaC31H47F2N5O
Molecular Weight543.75 g/mol
Exact Mass543.37
IUPAC NameN-[4-[3-[ethanimidoyl(2-methylpropanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-phenylbutyl]-4,4-difluorocyclohexane-1-carboxamide
SMILES[H]/N=C(\C)N(/C(=N/[H])C(C)C)C1CC2CCC(C1)N2CCC(C)(CNC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C31H47F2N5O/c1-21(2)28(35)38(22(3)34)27-18-25-10-11-26(19-27)37(25)17-16-30(4,24-8-6-5-7-9-24)20-36-29(39)23-12-14-31(32,33)15-13-23/h5-9,21,23,25-27,34-35H,10-20H2,1-4H3,(H,36,39)/b34-22+,35-28+
InChIKeyGPHRRHXJWCJLIK-KCBHIXOPSA-N
XLogP6.20
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.75
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[ethanimidoyl(2-methylpropanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-phenylbutyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[4-[3-[ethanimidoyl(2-methylpropanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-phenylbutyl]-4,4-difluorocyclohexane-1-carboxamide (CID 123237368) is N-[4-[3-[ethanimidoyl(2-methylpropanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-phenylbutyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-[3-[ethanimidoyl(2-methylpropanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-phenylbutyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[4-[3-[ethanimidoyl(2-methylpropanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-phenylbutyl]-4,4-difluorocyclohexane-1-carboxamide is [H]/N=C(\C)N(/C(=N/[H])C(C)C)C1CC2CCC(C1)N2CCC(C)(CNC(=O)C1CCC(F)(F)CC1)c1ccccc1.
What is the InChIKey of N-[4-[3-[ethanimidoyl(2-methylpropanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-phenylbutyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is GPHRRHXJWCJLIK-KCBHIXOPSA-N. The full InChI is InChI=1S/C31H47F2N5O/c1-21(2)28(35)38(22(3)34)27-18-25-10-11-26(19-27)37(25)17-16-30(4,24-8-6-5-7-9-24)20-36-29(39)23-12-14-31(32,33)15-13-23/h5-9,21,23,25-27,34-35H,10-20H2,1-4H3,(H,36,39)/b34-22+,35-28+.
What are the key properties of N-[4-[3-[ethanimidoyl(2-methylpropanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-phenylbutyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[4-[3-[ethanimidoyl(2-methylpropanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-phenylbutyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 543.75 g/mol, XLogP of 6.20, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[ethanimidoyl(2-methylpropanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-phenylbutyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 123237368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).