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

C42H64F2N6O5 — CID 176953687

IUPACN-[(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
SMILES[H]/N=C(\C)N(/C(=N/[H])C1CCN(CCOCCOCCOCCOCC#C)CC1)C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C42H64F2N6O5/c1-3-22-52-24-26-54-28-29-55-27-25-53-23-21-48-18-13-34(14-19-48)40(46)50(32(2)45)38-30-36-9-10-37(31-38)49(36)20-15-39(33-7-5-4-6-8-33)47-41(51)35-11-16-42(43,44)17-12-35/h1,4-8,34-39,45-46H,9-31H2,2H3,(H,47,51)/b45-32+,46-40+/t36?,37?,38?,39-/m0/s1
InChIKeyBRRZPLUFLRBJLS-UOAAQYBOSA-N
MW771.01 g/mol
LogP5.74
Rot. Bonds21

About 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

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 (PubChem CID 176953687) has the molecular formula C42H64F2N6O5 and a molecular weight of 771.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID176953687
Molecular FormulaC42H64F2N6O5
Molecular Weight771.01 g/mol
Exact Mass770.49
IUPAC NameN-[(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
SMILES[H]/N=C(\C)N(/C(=N/[H])C1CCN(CCOCCOCCOCCOCC#C)CC1)C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C42H64F2N6O5/c1-3-22-52-24-26-54-28-29-55-27-25-53-23-21-48-18-13-34(14-19-48)40(46)50(32(2)45)38-30-36-9-10-37(31-38)49(36)20-15-39(33-7-5-4-6-8-33)47-41(51)35-11-16-42(43,44)17-12-35/h1,4-8,34-39,45-46H,9-31H2,2H3,(H,47,51)/b45-32+,46-40+/t36?,37?,38?,39-/m0/s1
InChIKeyBRRZPLUFLRBJLS-UOAAQYBOSA-N
XLogP5.74
TPSA123.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.01
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\C)N(/C(=N/[H])C1CCN(CCOCCOCCOCCOCC#C)CC1)C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is BRRZPLUFLRBJLS-UOAAQYBOSA-N. The full InChI is InChI=1S/C42H64F2N6O5/c1-3-22-52-24-26-54-28-29-55-27-25-53-23-21-48-18-13-34(14-19-48)40(46)50(32(2)45)38-30-36-9-10-37(31-38)49(36)20-15-39(33-7-5-4-6-8-33)47-41(51)35-11-16-42(43,44)17-12-35/h1,4-8,34-39,45-46H,9-31H2,2H3,(H,47,51)/b45-32+,46-40+/t36?,37?,38?,39-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 771.01 g/mol, XLogP of 5.74, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176953687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).