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

C31H44FN3O5 — CID 59620457

IUPACmethyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[4-(2-hydroxyethylamino)butanoyl]piperidin-3-yl]butyl]carbamate
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCCNCCO)C2)c1
InChIInChI=1S/C31H44FN3O5/c1-3-23-9-4-10-24(21-23)29-26(12-5-13-27(29)32)31(39,15-8-17-34-30(38)40-2)25-11-7-19-35(22-25)28(37)14-6-16-33-18-20-36/h4-5,9-10,12-13,21,25,33,36,39H,3,6-8,11,14-20,22H2,1-2H3,(H,34,38)/t25-,31?/m1/s1
InChIKeyBBFVVIHNSIAIKK-KZQYXEPFSA-N
MW557.71 g/mol
LogP3.98
Rot. Bonds14

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

methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[4-(2-hydroxyethylamino)butanoyl]piperidin-3-yl]butyl]carbamate (PubChem CID 59620457) 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-[4-(2-hydroxyethylamino)butanoyl]piperidin-3-yl]butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[4-(2-hydroxyethylamino)butanoyl]piperidin-3-yl]butyl]carbamate
PubChem CID59620457
Molecular FormulaC31H44FN3O5
Molecular Weight557.71 g/mol
Exact Mass557.33
IUPAC Namemethyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[4-(2-hydroxyethylamino)butanoyl]piperidin-3-yl]butyl]carbamate
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCCNCCO)C2)c1
InChIInChI=1S/C31H44FN3O5/c1-3-23-9-4-10-24(21-23)29-26(12-5-13-27(29)32)31(39,15-8-17-34-30(38)40-2)25-11-7-19-35(22-25)28(37)14-6-16-33-18-20-36/h4-5,9-10,12-13,21,25,33,36,39H,3,6-8,11,14-20,22H2,1-2H3,(H,34,38)/t25-,31?/m1/s1
InChIKeyBBFVVIHNSIAIKK-KZQYXEPFSA-N
XLogP3.98
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.71
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

methyl [4-[(3R)-1-(4-aminobutanoyl)-3-piperidinyl]-4-(3'-ethyl-6-fluoro-2-biphenylyl)-4-hydroxybutyl]carbamate
CID 59620422
methyl N-[4-[(3R)-1-[(1R,3S)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate
CID 68412618
methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate
CID 145964789
methyl N-[2-[(R)-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]carbamate
CID 56659183
methyl N-[(4S)-4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 56659184
N-[(4S)-4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide
CID 56676376
methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(2-morpholin-2-ylacetyl)piperidin-3-yl]butyl]carbamate
CID 59563537
methyl (4-(3'-ethyl-6-fluoro-2-biphenylyl)-4-hydroxy-4-{(3R)-1-[4-(methylamino)butanoyl]-3-piperidinyl}butyl)carbamate
CID 59620419
methyl [4-((3R)-1-{[(2-aminoethyl)amino]carbonyl}-3-piperidinyl)-4-(3'-ethyl-6-fluoro-2-biphenylyl)-4-hydroxybutyl]carbamate
CID 59620426
(2S)-2-amino-5-[(3R)-3-(1-(3'-ethyl-6-fluoro-2-biphenylyl)-1-hydroxy-4-{[(methyloxy)carbonyl]amino}butyl)-1-piperidinyl]-5-oxopentanoic acid
CID 59620428
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
phenylmethyl (2S)-2-amino-5-[(3R)-3-(1-(3'-ethyl-6-fluoro-2-biphenylyl)-1-hydroxy-4-{[(methyloxy)carbonyl]amino}butyl)-1-piperidinyl]-5-oxopentanoate
CID 59620483

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[4-(2-hydroxyethylamino)butanoyl]piperidin-3-yl]butyl]carbamate?
The IUPAC name of methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[4-(2-hydroxyethylamino)butanoyl]piperidin-3-yl]butyl]carbamate (CID 59620457) is methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[4-(2-hydroxyethylamino)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-[4-(2-hydroxyethylamino)butanoyl]piperidin-3-yl]butyl]carbamate?
The canonical SMILES for methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[4-(2-hydroxyethylamino)butanoyl]piperidin-3-yl]butyl]carbamate is CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCCNCCO)C2)c1.
What is the InChIKey of methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[4-(2-hydroxyethylamino)butanoyl]piperidin-3-yl]butyl]carbamate?
The InChIKey is BBFVVIHNSIAIKK-KZQYXEPFSA-N. The full InChI is InChI=1S/C31H44FN3O5/c1-3-23-9-4-10-24(21-23)29-26(12-5-13-27(29)32)31(39,15-8-17-34-30(38)40-2)25-11-7-19-35(22-25)28(37)14-6-16-33-18-20-36/h4-5,9-10,12-13,21,25,33,36,39H,3,6-8,11,14-20,22H2,1-2H3,(H,34,38)/t25-,31?/m1/s1.
What are the key properties of methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[4-(2-hydroxyethylamino)butanoyl]piperidin-3-yl]butyl]carbamate?
methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[4-(2-hydroxyethylamino)butanoyl]piperidin-3-yl]butyl]carbamate has a molecular weight of 557.71 g/mol, XLogP of 3.98, 14 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-[4-(2-hydroxyethylamino)butanoyl]piperidin-3-yl]butyl]carbamate is sourced from PubChem (CID 59620457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).