[(4S)-4-[3-fluoro-4-methoxy-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid

C33H40FN3O5 — CID 68514101

IUPAC[(4S)-4-[3-fluoro-4-methoxy-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid
SMILESCNCc1ccc(C(=O)N2CCC[C@@H]([C@@](O)(CCCNC(=O)O)c3ccc(OC)c(F)c3-c3cccc(C)c3)C2)cc1
InChIInChI=1S/C33H40FN3O5/c1-22-7-4-8-25(19-22)29-27(14-15-28(42-3)30(29)34)33(41,16-6-17-36-32(39)40)26-9-5-18-37(21-26)31(38)24-12-10-23(11-13-24)20-35-2/h4,7-8,10-15,19,26,35-36,41H,5-6,9,16-18,20-21H2,1-3H3,(H,39,40)/t26-,33+/m1/s1
InChIKeyUXGVFGACPQUJSE-NYFMKLKXSA-N
MW577.70 g/mol
LogP5.32
Rot. Bonds11

About [(4S)-4-[3-fluoro-4-methoxy-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid

[(4S)-4-[3-fluoro-4-methoxy-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid (PubChem CID 68514101) has the molecular formula C33H40FN3O5 and a molecular weight of 577.70 g/mol. Its IUPAC name is [(4S)-4-[3-fluoro-4-methoxy-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid.

Molecular Properties

Compound Name[(4S)-4-[3-fluoro-4-methoxy-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid
PubChem CID68514101
Molecular FormulaC33H40FN3O5
Molecular Weight577.70 g/mol
Exact Mass577.30
IUPAC Name[(4S)-4-[3-fluoro-4-methoxy-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid
SMILESCNCc1ccc(C(=O)N2CCC[C@@H]([C@@](O)(CCCNC(=O)O)c3ccc(OC)c(F)c3-c3cccc(C)c3)C2)cc1
InChIInChI=1S/C33H40FN3O5/c1-22-7-4-8-25(19-22)29-27(14-15-28(42-3)30(29)34)33(41,16-6-17-36-32(39)40)26-9-5-18-37(21-26)31(38)24-12-10-23(11-13-24)20-35-2/h4,7-8,10-15,19,26,35-36,41H,5-6,9,16-18,20-21H2,1-3H3,(H,39,40)/t26-,33+/m1/s1
InChIKeyUXGVFGACPQUJSE-NYFMKLKXSA-N
XLogP5.32
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 [(4S)-4-[3-fluoro-4-methoxy-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid?
The IUPAC name of [(4S)-4-[3-fluoro-4-methoxy-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid (CID 68514101) is [(4S)-4-[3-fluoro-4-methoxy-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid.
What is the SMILES notation for [(4S)-4-[3-fluoro-4-methoxy-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid?
The canonical SMILES for [(4S)-4-[3-fluoro-4-methoxy-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid is CNCc1ccc(C(=O)N2CCC[C@@H]([C@@](O)(CCCNC(=O)O)c3ccc(OC)c(F)c3-c3cccc(C)c3)C2)cc1.
What is the InChIKey of [(4S)-4-[3-fluoro-4-methoxy-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid?
The InChIKey is UXGVFGACPQUJSE-NYFMKLKXSA-N. The full InChI is InChI=1S/C33H40FN3O5/c1-22-7-4-8-25(19-22)29-27(14-15-28(42-3)30(29)34)33(41,16-6-17-36-32(39)40)26-9-5-18-37(21-26)31(38)24-12-10-23(11-13-24)20-35-2/h4,7-8,10-15,19,26,35-36,41H,5-6,9,16-18,20-21H2,1-3H3,(H,39,40)/t26-,33+/m1/s1.
What are the key properties of [(4S)-4-[3-fluoro-4-methoxy-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid?
[(4S)-4-[3-fluoro-4-methoxy-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid has a molecular weight of 577.70 g/mol, XLogP of 5.32, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[3-fluoro-4-methoxy-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid is sourced from PubChem (CID 68514101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).