N-[4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide

C28H45F2N3O6 — CID 68622582

IUPACN-[4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
SMILESCOCCCCOc1ccccc1C(=O)NCC(CC(N)C(O)CNC(=O)C(F)(F)C1CCOCC1)C(C)C
InChIInChI=1S/C28H45F2N3O6/c1-19(2)20(17-32-26(35)22-8-4-5-9-25(22)39-13-7-6-12-37-3)16-23(31)24(34)18-33-27(36)28(29,30)21-10-14-38-15-11-21/h4-5,8-9,19-21,23-24,34H,6-7,10-18,31H2,1-3H3,(H,32,35)(H,33,36)
InChIKeyUBGQHZSLSHHKAP-UHFFFAOYSA-N
MW557.68 g/mol
LogP2.75
Rot. Bonds17

About N-[4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide

N-[4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide (PubChem CID 68622582) has the molecular formula C28H45F2N3O6 and a molecular weight of 557.68 g/mol. Its IUPAC name is N-[4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide.

Molecular Properties

Compound NameN-[4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
PubChem CID68622582
Molecular FormulaC28H45F2N3O6
Molecular Weight557.68 g/mol
Exact Mass557.33
IUPAC NameN-[4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
SMILESCOCCCCOc1ccccc1C(=O)NCC(CC(N)C(O)CNC(=O)C(F)(F)C1CCOCC1)C(C)C
InChIInChI=1S/C28H45F2N3O6/c1-19(2)20(17-32-26(35)22-8-4-5-9-25(22)39-13-7-6-12-37-3)16-23(31)24(34)18-33-27(36)28(29,30)21-10-14-38-15-11-21/h4-5,8-9,19-21,23-24,34H,6-7,10-18,31H2,1-3H3,(H,32,35)(H,33,36)
InChIKeyUBGQHZSLSHHKAP-UHFFFAOYSA-N
XLogP2.75
TPSA132.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.68
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide?
The IUPAC name of N-[4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide (CID 68622582) is N-[4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide.
What is the SMILES notation for N-[4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide?
The canonical SMILES for N-[4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide is COCCCCOc1ccccc1C(=O)NCC(CC(N)C(O)CNC(=O)C(F)(F)C1CCOCC1)C(C)C.
What is the InChIKey of N-[4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide?
The InChIKey is UBGQHZSLSHHKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45F2N3O6/c1-19(2)20(17-32-26(35)22-8-4-5-9-25(22)39-13-7-6-12-37-3)16-23(31)24(34)18-33-27(36)28(29,30)21-10-14-38-15-11-21/h4-5,8-9,19-21,23-24,34H,6-7,10-18,31H2,1-3H3,(H,32,35)(H,33,36).
What are the key properties of N-[4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide?
N-[4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide has a molecular weight of 557.68 g/mol, XLogP of 2.75, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide is sourced from PubChem (CID 68622582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).