N-[3-[3-[2,5-dimethylhexanimidoyl(ethanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

C33H51F2N5O — CID 123618218

IUPACN-[3-[3-[2,5-dimethylhexanimidoyl(ethanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILES[H]/N=C(\C)N(/C(=N/[H])C(C)CCC(C)C)C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C33H51F2N5O/c1-22(2)10-11-23(3)31(37)40(24(4)36)29-20-27-12-13-28(21-29)39(27)19-16-30(25-8-6-5-7-9-25)38-32(41)26-14-17-33(34,35)18-15-26/h5-9,22-23,26-30,36-37H,10-21H2,1-4H3,(H,38,41)/b36-24+,37-31+
InChIKeyVQDJVYZXIXOVTA-QMXSWODESA-N
MW571.80 g/mol
LogP7.40
Rot. Bonds11

About N-[3-[3-[2,5-dimethylhexanimidoyl(ethanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

N-[3-[3-[2,5-dimethylhexanimidoyl(ethanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 123618218) has the molecular formula C33H51F2N5O and a molecular weight of 571.80 g/mol. Its IUPAC name is N-[3-[3-[2,5-dimethylhexanimidoyl(ethanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[2,5-dimethylhexanimidoyl(ethanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID123618218
Molecular FormulaC33H51F2N5O
Molecular Weight571.80 g/mol
Exact Mass571.41
IUPAC NameN-[3-[3-[2,5-dimethylhexanimidoyl(ethanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILES[H]/N=C(\C)N(/C(=N/[H])C(C)CCC(C)C)C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C33H51F2N5O/c1-22(2)10-11-23(3)31(37)40(24(4)36)29-20-27-12-13-28(21-29)39(27)19-16-30(25-8-6-5-7-9-25)38-32(41)26-14-17-33(34,35)18-15-26/h5-9,22-23,26-30,36-37H,10-21H2,1-4H3,(H,38,41)/b36-24+,37-31+
InChIKeyVQDJVYZXIXOVTA-QMXSWODESA-N
XLogP7.40
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.80
LogP ≤ 57.40
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-[3-[3-[2,5-dimethylhexanimidoyl(ethanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of 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) is N-[3-[3-[2,5-dimethylhexanimidoyl(ethanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[3-[3-[2,5-dimethylhexanimidoyl(ethanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[3-[3-[2,5-dimethylhexanimidoyl(ethanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is [H]/N=C(\C)N(/C(=N/[H])C(C)CCC(C)C)C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1.
What is the InChIKey of N-[3-[3-[2,5-dimethylhexanimidoyl(ethanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is VQDJVYZXIXOVTA-QMXSWODESA-N. The full InChI is InChI=1S/C33H51F2N5O/c1-22(2)10-11-23(3)31(37)40(24(4)36)29-20-27-12-13-28(21-29)39(27)19-16-30(25-8-6-5-7-9-25)38-32(41)26-14-17-33(34,35)18-15-26/h5-9,22-23,26-30,36-37H,10-21H2,1-4H3,(H,38,41)/b36-24+,37-31+.
What are the key properties of N-[3-[3-[2,5-dimethylhexanimidoyl(ethanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[3-[3-[2,5-dimethylhexanimidoyl(ethanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 571.80 g/mol, XLogP of 7.40, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2,5-dimethylhexanimidoyl(ethanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 123618218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).