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

C33H40FN3O4 — CID 25097605

IUPACmethyl N-[4-[3-fluoro-2-(3-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-c3cccc(C)c3)C2)cc1
InChIInChI=1S/C33H40FN3O4/c1-23-8-4-9-26(20-23)30-28(11-5-12-29(30)34)33(40,17-7-18-36-32(39)41-3)27-10-6-19-37(22-27)31(38)25-15-13-24(14-16-25)21-35-2/h4-5,8-9,11-16,20,27,35,40H,6-7,10,17-19,21-22H2,1-3H3,(H,36,39)/t27-,33?/m1/s1
InChIKeyBCXPENNHPDUOSP-KOBZZRQBSA-N
MW561.70 g/mol
LogP5.40
Rot. Bonds10

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

methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate (PubChem CID 25097605) has the molecular formula C33H40FN3O4 and a molecular weight of 561.70 g/mol. Its IUPAC name is methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate
PubChem CID25097605
Molecular FormulaC33H40FN3O4
Molecular Weight561.70 g/mol
Exact Mass561.30
IUPAC Namemethyl N-[4-[3-fluoro-2-(3-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-c3cccc(C)c3)C2)cc1
InChIInChI=1S/C33H40FN3O4/c1-23-8-4-9-26(20-23)30-28(11-5-12-29(30)34)33(40,17-7-18-36-32(39)41-3)27-10-6-19-37(22-27)31(38)25-15-13-24(14-16-25)21-35-2/h4-5,8-9,11-16,20,27,35,40H,6-7,10,17-19,21-22H2,1-3H3,(H,36,39)/t27-,33?/m1/s1
InChIKeyBCXPENNHPDUOSP-KOBZZRQBSA-N
XLogP5.40
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 55.40
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-(3-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-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate (CID 25097605) is methyl N-[4-[3-fluoro-2-(3-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-(3-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-(3-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-c3cccc(C)c3)C2)cc1.
What is the InChIKey of methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate?
The InChIKey is BCXPENNHPDUOSP-KOBZZRQBSA-N. The full InChI is InChI=1S/C33H40FN3O4/c1-23-8-4-9-26(20-23)30-28(11-5-12-29(30)34)33(40,17-7-18-36-32(39)41-3)27-10-6-19-37(22-27)31(38)25-15-13-24(14-16-25)21-35-2/h4-5,8-9,11-16,20,27,35,40H,6-7,10,17-19,21-22H2,1-3H3,(H,36,39)/t27-,33?/m1/s1.
What are the key properties of methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate?
methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate has a molecular weight of 561.70 g/mol, XLogP of 5.40, 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-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate is sourced from PubChem (CID 25097605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).