methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate

C30H42FN3O5 — CID 59620461

IUPACmethyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC(O)CNC)C2)c1
InChIInChI=1S/C30H42FN3O5/c1-4-21-9-5-10-22(17-21)28-25(12-6-13-26(28)31)30(38,14-8-15-33-29(37)39-3)23-11-7-16-34(20-23)27(36)18-24(35)19-32-2/h5-6,9-10,12-13,17,23-24,32,35,38H,4,7-8,11,14-16,18-20H2,1-3H3,(H,33,37)/t23-,24?,30?/m1/s1
InChIKeyFWSYQZYECHPKKP-QFYHAUMRSA-N
MW543.68 g/mol
LogP3.59
Rot. Bonds12

About methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate

methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate (PubChem CID 59620461) has the molecular formula C30H42FN3O5 and a molecular weight of 543.68 g/mol. Its IUPAC name is methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate
PubChem CID59620461
Molecular FormulaC30H42FN3O5
Molecular Weight543.68 g/mol
Exact Mass543.31
IUPAC Namemethyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC(O)CNC)C2)c1
InChIInChI=1S/C30H42FN3O5/c1-4-21-9-5-10-22(17-21)28-25(12-6-13-26(28)31)30(38,14-8-15-33-29(37)39-3)23-11-7-16-34(20-23)27(36)18-24(35)19-32-2/h5-6,9-10,12-13,17,23-24,32,35,38H,4,7-8,11,14-16,18-20H2,1-3H3,(H,33,37)/t23-,24?,30?/m1/s1
InChIKeyFWSYQZYECHPKKP-QFYHAUMRSA-N
XLogP3.59
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.68
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate?
The IUPAC name of methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate (CID 59620461) is methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate?
The canonical SMILES for methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate is CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC(O)CNC)C2)c1.
What is the InChIKey of methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate?
The InChIKey is FWSYQZYECHPKKP-QFYHAUMRSA-N. The full InChI is InChI=1S/C30H42FN3O5/c1-4-21-9-5-10-22(17-21)28-25(12-6-13-26(28)31)30(38,14-8-15-33-29(37)39-3)23-11-7-16-34(20-23)27(36)18-24(35)19-32-2/h5-6,9-10,12-13,17,23-24,32,35,38H,4,7-8,11,14-16,18-20H2,1-3H3,(H,33,37)/t23-,24?,30?/m1/s1.
What are the key properties of methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate?
methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate has a molecular weight of 543.68 g/mol, XLogP of 3.59, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate is sourced from PubChem (CID 59620461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).