[4-[1-(4-amino-3-hydroxybutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid;2,2,2-trifluoro-N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]acetamide

C57H74F6N6O8 — CID 87566216

IUPAC[4-[1-(4-amino-3-hydroxybutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid;2,2,2-trifluoro-N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]acetamide
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)O)C2CCCN(C(=O)CC(O)CN)C2)c1.CNCCCC(=O)N1CCCC(C(O)(CCCNC(=O)C(F)(F)F)c2cccc(F)c2-c2cc(C)ccc2F)C1
InChIInChI=1S/C29H36F5N3O3.C28H38FN3O5/c1-19-11-12-23(30)21(17-19)26-22(8-3-9-24(26)31)28(40,13-6-15-36-27(39)29(32,33)34)20-7-5-16-37(18-20)25(38)10-4-14-35-2;1-2-19-7-3-8-20(15-19)26-23(10-4-11-24(26)29)28(37,12-6-13-31-27(35)36)21-9-5-14-32(18-21)25(34)16-22(33)17-30/h3,8-9,11-12,17,20,35,40H,4-7,10,13-16,18H2,1-2H3,(H,36,39);3-4,7-8,10-11,15,21-22,31,33,37H,2,5-6,9,12-14,16-18,30H2,1H3,(H,35,36)
InChIKeyYIVFJQZDRMNKGR-UHFFFAOYSA-N
MW1085.24 g/mol
LogP8.06
Rot. Bonds22

About [4-[1-(4-amino-3-hydroxybutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid;2,2,2-trifluoro-N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]acetamide

[4-[1-(4-amino-3-hydroxybutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid;2,2,2-trifluoro-N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]acetamide (PubChem CID 87566216) has the molecular formula C57H74F6N6O8 and a molecular weight of 1085.24 g/mol. Its IUPAC name is [4-[1-(4-amino-3-hydroxybutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid;2,2,2-trifluoro-N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]acetamide.

Molecular Properties

Compound Name[4-[1-(4-amino-3-hydroxybutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid;2,2,2-trifluoro-N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]acetamide
PubChem CID87566216
Molecular FormulaC57H74F6N6O8
Molecular Weight1085.24 g/mol
Exact Mass1084.55
IUPAC Name[4-[1-(4-amino-3-hydroxybutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid;2,2,2-trifluoro-N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]acetamide
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)O)C2CCCN(C(=O)CC(O)CN)C2)c1.CNCCCC(=O)N1CCCC(C(O)(CCCNC(=O)C(F)(F)F)c2cccc(F)c2-c2cc(C)ccc2F)C1
InChIInChI=1S/C29H36F5N3O3.C28H38FN3O5/c1-19-11-12-23(30)21(17-19)26-22(8-3-9-24(26)31)28(40,13-6-15-36-27(39)29(32,33)34)20-7-5-16-37(18-20)25(38)10-4-14-35-2;1-2-19-7-3-8-20(15-19)26-23(10-4-11-24(26)29)28(37,12-6-13-31-27(35)36)21-9-5-14-32(18-21)25(34)16-22(33)17-30/h3,8-9,11-12,17,20,35,40H,4-7,10,13-16,18H2,1-2H3,(H,36,39);3-4,7-8,10-11,15,21-22,31,33,37H,2,5-6,9,12-14,16-18,30H2,1H3,(H,35,36)
InChIKeyYIVFJQZDRMNKGR-UHFFFAOYSA-N
XLogP8.06
TPSA217.79 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.24
LogP ≤ 58.06
H-Bond Donors ≤ 58
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 [4-[1-(4-amino-3-hydroxybutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid;2,2,2-trifluoro-N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]acetamide?
The IUPAC name of [4-[1-(4-amino-3-hydroxybutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid;2,2,2-trifluoro-N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]acetamide (CID 87566216) is [4-[1-(4-amino-3-hydroxybutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid;2,2,2-trifluoro-N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]acetamide.
What is the SMILES notation for [4-[1-(4-amino-3-hydroxybutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid;2,2,2-trifluoro-N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]acetamide?
The canonical SMILES for [4-[1-(4-amino-3-hydroxybutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid;2,2,2-trifluoro-N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]acetamide is CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)O)C2CCCN(C(=O)CC(O)CN)C2)c1.CNCCCC(=O)N1CCCC(C(O)(CCCNC(=O)C(F)(F)F)c2cccc(F)c2-c2cc(C)ccc2F)C1.
What is the InChIKey of [4-[1-(4-amino-3-hydroxybutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid;2,2,2-trifluoro-N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]acetamide?
The InChIKey is YIVFJQZDRMNKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F5N3O3.C28H38FN3O5/c1-19-11-12-23(30)21(17-19)26-22(8-3-9-24(26)31)28(40,13-6-15-36-27(39)29(32,33)34)20-7-5-16-37(18-20)25(38)10-4-14-35-2;1-2-19-7-3-8-20(15-19)26-23(10-4-11-24(26)29)28(37,12-6-13-31-27(35)36)21-9-5-14-32(18-21)25(34)16-22(33)17-30/h3,8-9,11-12,17,20,35,40H,4-7,10,13-16,18H2,1-2H3,(H,36,39);3-4,7-8,10-11,15,21-22,31,33,37H,2,5-6,9,12-14,16-18,30H2,1H3,(H,35,36).
What are the key properties of [4-[1-(4-amino-3-hydroxybutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid;2,2,2-trifluoro-N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]acetamide?
[4-[1-(4-amino-3-hydroxybutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid;2,2,2-trifluoro-N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]acetamide has a molecular weight of 1085.24 g/mol, XLogP of 8.06, 22 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-amino-3-hydroxybutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid;2,2,2-trifluoro-N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]acetamide is sourced from PubChem (CID 87566216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).