[1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-[(3S,4R,5R)-1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone

C47H56F2N4O5 — CID 69174542

IUPAC[1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-[(3S,4R,5R)-1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone
SMILESCc1c(F)cccc1C1C(C(=O)c2cccc(O)c2)CN(CCCCN)CC1C(=O)[C@@H]1CN(CCCCN)C[C@H](C(=O)c2cccc(O)c2)[C@@H]1c1cccc(F)c1C
InChIInChI=1S/C47H56F2N4O5/c1-29-35(15-9-17-41(29)48)43-37(45(56)31-11-7-13-33(54)23-31)25-52(21-5-3-19-50)27-39(43)47(58)40-28-53(22-6-4-20-51)26-38(46(57)32-12-8-14-34(55)24-32)44(40)36-16-10-18-42(49)30(36)2/h7-18,23-24,37-40,43-44,54-55H,3-6,19-22,25-28,50-51H2,1-2H3/t37-,38?,39+,40?,43-,44?/m0/s1
InChIKeyNKRLLCBYBPNMGS-HBAPNLFYSA-N
MW794.98 g/mol
LogP6.77
Rot. Bonds16

About [1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-[(3S,4R,5R)-1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone

[1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-[(3S,4R,5R)-1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone (PubChem CID 69174542) has the molecular formula C47H56F2N4O5 and a molecular weight of 794.98 g/mol. Its IUPAC name is [1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-[(3S,4R,5R)-1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-[(3S,4R,5R)-1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone
PubChem CID69174542
Molecular FormulaC47H56F2N4O5
Molecular Weight794.98 g/mol
Exact Mass794.42
IUPAC Name[1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-[(3S,4R,5R)-1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone
SMILESCc1c(F)cccc1C1C(C(=O)c2cccc(O)c2)CN(CCCCN)CC1C(=O)[C@@H]1CN(CCCCN)C[C@H](C(=O)c2cccc(O)c2)[C@@H]1c1cccc(F)c1C
InChIInChI=1S/C47H56F2N4O5/c1-29-35(15-9-17-41(29)48)43-37(45(56)31-11-7-13-33(54)23-31)25-52(21-5-3-19-50)27-39(43)47(58)40-28-53(22-6-4-20-51)26-38(46(57)32-12-8-14-34(55)24-32)44(40)36-16-10-18-42(49)30(36)2/h7-18,23-24,37-40,43-44,54-55H,3-6,19-22,25-28,50-51H2,1-2H3/t37-,38?,39+,40?,43-,44?/m0/s1
InChIKeyNKRLLCBYBPNMGS-HBAPNLFYSA-N
XLogP6.77
TPSA150.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.98
LogP ≤ 56.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 [1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-[(3S,4R,5R)-1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone?
The IUPAC name of [1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-[(3S,4R,5R)-1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone (CID 69174542) is [1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-[(3S,4R,5R)-1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone.
What is the SMILES notation for [1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-[(3S,4R,5R)-1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone?
The canonical SMILES for [1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-[(3S,4R,5R)-1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone is Cc1c(F)cccc1C1C(C(=O)c2cccc(O)c2)CN(CCCCN)CC1C(=O)[C@@H]1CN(CCCCN)C[C@H](C(=O)c2cccc(O)c2)[C@@H]1c1cccc(F)c1C.
What is the InChIKey of [1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-[(3S,4R,5R)-1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone?
The InChIKey is NKRLLCBYBPNMGS-HBAPNLFYSA-N. The full InChI is InChI=1S/C47H56F2N4O5/c1-29-35(15-9-17-41(29)48)43-37(45(56)31-11-7-13-33(54)23-31)25-52(21-5-3-19-50)27-39(43)47(58)40-28-53(22-6-4-20-51)26-38(46(57)32-12-8-14-34(55)24-32)44(40)36-16-10-18-42(49)30(36)2/h7-18,23-24,37-40,43-44,54-55H,3-6,19-22,25-28,50-51H2,1-2H3/t37-,38?,39+,40?,43-,44?/m0/s1.
What are the key properties of [1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-[(3S,4R,5R)-1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone?
[1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-[(3S,4R,5R)-1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone has a molecular weight of 794.98 g/mol, XLogP of 6.77, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-[(3S,4R,5R)-1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone is sourced from PubChem (CID 69174542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).