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

C31H44FN3O5 — CID 68785998

IUPACmethyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-methoxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC(CNC)OC)C2)c1
InChIInChI=1S/C31H44FN3O5/c1-5-22-10-6-11-23(18-22)29-26(13-7-14-27(29)32)31(38,15-9-16-34-30(37)40-4)24-12-8-17-35(21-24)28(36)19-25(39-3)20-33-2/h6-7,10-11,13-14,18,24-25,33,38H,5,8-9,12,15-17,19-21H2,1-4H3,(H,34,37)/t24-,25?,31?/m1/s1
InChIKeyIOEGGUGMGOZOGM-BNDRHBIXSA-N
MW557.71 g/mol
LogP4.24
Rot. Bonds13

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

methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-methoxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate (PubChem CID 68785998) has the molecular formula C31H44FN3O5 and a molecular weight of 557.71 g/mol. Its IUPAC name is methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-methoxy-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-methoxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate
PubChem CID68785998
Molecular FormulaC31H44FN3O5
Molecular Weight557.71 g/mol
Exact Mass557.33
IUPAC Namemethyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-methoxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC(CNC)OC)C2)c1
InChIInChI=1S/C31H44FN3O5/c1-5-22-10-6-11-23(18-22)29-26(13-7-14-27(29)32)31(38,15-9-16-34-30(37)40-4)24-12-8-17-35(21-24)28(36)19-25(39-3)20-33-2/h6-7,10-11,13-14,18,24-25,33,38H,5,8-9,12,15-17,19-21H2,1-4H3,(H,34,37)/t24-,25?,31?/m1/s1
InChIKeyIOEGGUGMGOZOGM-BNDRHBIXSA-N
XLogP4.24
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.71
LogP ≤ 54.24
H-Bond Donors ≤ 53
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-methoxy-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-methoxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate (CID 68785998) is methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-methoxy-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-methoxy-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-methoxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate is CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC(CNC)OC)C2)c1.
What is the InChIKey of methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-methoxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate?
The InChIKey is IOEGGUGMGOZOGM-BNDRHBIXSA-N. The full InChI is InChI=1S/C31H44FN3O5/c1-5-22-10-6-11-23(18-22)29-26(13-7-14-27(29)32)31(38,15-9-16-34-30(37)40-4)24-12-8-17-35(21-24)28(36)19-25(39-3)20-33-2/h6-7,10-11,13-14,18,24-25,33,38H,5,8-9,12,15-17,19-21H2,1-4H3,(H,34,37)/t24-,25?,31?/m1/s1.
What are the key properties of methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-methoxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate?
methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-methoxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate has a molecular weight of 557.71 g/mol, XLogP of 4.24, 13 rotatable bonds, 3 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-methoxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate is sourced from PubChem (CID 68785998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).