methyl N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate

C33H39F2N3O4 — CID 25096839

IUPACmethyl N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate
SMILESCNCc1ccc(C(=O)N2CCC[C@@H](C(O)(CCCNC(=O)OC)c3cccc(F)c3-c3cc(C)ccc3F)C2)cc1
InChIInChI=1S/C33H39F2N3O4/c1-22-10-15-28(34)26(19-22)30-27(8-4-9-29(30)35)33(41,16-6-17-37-32(40)42-3)25-7-5-18-38(21-25)31(39)24-13-11-23(12-14-24)20-36-2/h4,8-15,19,25,36,41H,5-7,16-18,20-21H2,1-3H3,(H,37,40)/t25-,33?/m1/s1
InChIKeyRGFLGYYJGJOARL-NHYGQJMQSA-N
MW579.69 g/mol
LogP5.54
Rot. Bonds10

About methyl N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate

methyl N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate (PubChem CID 25096839) has the molecular formula C33H39F2N3O4 and a molecular weight of 579.69 g/mol. Its IUPAC name is methyl N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate
PubChem CID25096839
Molecular FormulaC33H39F2N3O4
Molecular Weight579.69 g/mol
Exact Mass579.29
IUPAC Namemethyl N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate
SMILESCNCc1ccc(C(=O)N2CCC[C@@H](C(O)(CCCNC(=O)OC)c3cccc(F)c3-c3cc(C)ccc3F)C2)cc1
InChIInChI=1S/C33H39F2N3O4/c1-22-10-15-28(34)26(19-22)30-27(8-4-9-29(30)35)33(41,16-6-17-37-32(40)42-3)25-7-5-18-38(21-25)31(39)24-13-11-23(12-14-24)20-36-2/h4,8-15,19,25,36,41H,5-7,16-18,20-21H2,1-3H3,(H,37,40)/t25-,33?/m1/s1
InChIKeyRGFLGYYJGJOARL-NHYGQJMQSA-N
XLogP5.54
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.69
LogP ≤ 55.54
H-Bond Donors ≤ 53
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 methyl N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate?
The IUPAC name of methyl N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate (CID 25096839) is methyl N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate.
What is the SMILES notation for methyl N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate?
The canonical SMILES for methyl N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate is CNCc1ccc(C(=O)N2CCC[C@@H](C(O)(CCCNC(=O)OC)c3cccc(F)c3-c3cc(C)ccc3F)C2)cc1.
What is the InChIKey of methyl N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate?
The InChIKey is RGFLGYYJGJOARL-NHYGQJMQSA-N. The full InChI is InChI=1S/C33H39F2N3O4/c1-22-10-15-28(34)26(19-22)30-27(8-4-9-29(30)35)33(41,16-6-17-37-32(40)42-3)25-7-5-18-38(21-25)31(39)24-13-11-23(12-14-24)20-36-2/h4,8-15,19,25,36,41H,5-7,16-18,20-21H2,1-3H3,(H,37,40)/t25-,33?/m1/s1.
What are the key properties of methyl N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate?
methyl N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate has a molecular weight of 579.69 g/mol, XLogP of 5.54, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate is sourced from PubChem (CID 25096839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).