methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]piperidin-3-yl]butyl]carbamate

C33H47FN4O5 — CID 24758365

IUPACmethyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]piperidin-3-yl]butyl]carbamate
SMILESCCc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CN3CCN(CCO)CC3)C2)c1
InChIInChI=1S/C33H47FN4O5/c1-3-25-8-4-9-26(22-25)31-28(11-5-12-29(31)34)33(42,13-7-14-35-32(41)43-2)27-10-6-15-38(23-27)30(40)24-37-18-16-36(17-19-37)20-21-39/h4-5,8-9,11-12,22,27,39,42H,3,6-7,10,13-21,23-24H2,1-2H3,(H,35,41)/t27-,33+/m1/s1
InChIKeyUYIVKMNUSRGDMU-SYBRLPANSA-N
MW598.76 g/mol
LogP3.23
Rot. Bonds12

About methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]piperidin-3-yl]butyl]carbamate

methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]piperidin-3-yl]butyl]carbamate (PubChem CID 24758365) has the molecular formula C33H47FN4O5 and a molecular weight of 598.76 g/mol. Its IUPAC name is methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]piperidin-3-yl]butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]piperidin-3-yl]butyl]carbamate
PubChem CID24758365
Molecular FormulaC33H47FN4O5
Molecular Weight598.76 g/mol
Exact Mass598.35
IUPAC Namemethyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]piperidin-3-yl]butyl]carbamate
SMILESCCc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CN3CCN(CCO)CC3)C2)c1
InChIInChI=1S/C33H47FN4O5/c1-3-25-8-4-9-26(22-25)31-28(11-5-12-29(31)34)33(42,13-7-14-35-32(41)43-2)27-10-6-15-38(23-27)30(40)24-37-18-16-36(17-19-37)20-21-39/h4-5,8-9,11-12,22,27,39,42H,3,6-7,10,13-21,23-24H2,1-2H3,(H,35,41)/t27-,33+/m1/s1
InChIKeyUYIVKMNUSRGDMU-SYBRLPANSA-N
XLogP3.23
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.76
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]piperidin-3-yl]butyl]carbamate with MolForge

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Related Compounds

methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(piperidine-2-carbonyl)piperidin-3-yl]butyl]carbamate
CID 24758129
[(4S)-4-[1-[4-(diaminomethylideneamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid
CID 68785976
[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamic acid
CID 68739244
[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[1-(3-piperidin-2-ylpropanoyl)piperidin-3-yl]butyl]carbamic acid
CID 68762979
[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(3-piperidin-2-ylpropanoyl)piperidin-3-yl]butyl]carbamic acid
CID 68762978
methyl N-[4-[(3R)-1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 59404689
4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]benzoic acid
CID 68517482
methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-(4-formylbenzoyl)piperidin-3-yl]-4-hydroxybutyl]carbamate
CID 59404719
methyl N-[4-[1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 68516145
methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 68517662
[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
CID 68516087
2-amino-1-[(3R)-3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-methylpropan-1-one
CID 173110370

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]piperidin-3-yl]butyl]carbamate?
The IUPAC name of methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]piperidin-3-yl]butyl]carbamate (CID 24758365) is methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]piperidin-3-yl]butyl]carbamate.
What is the SMILES notation for methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]piperidin-3-yl]butyl]carbamate?
The canonical SMILES for methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]piperidin-3-yl]butyl]carbamate is CCc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CN3CCN(CCO)CC3)C2)c1.
What is the InChIKey of methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]piperidin-3-yl]butyl]carbamate?
The InChIKey is UYIVKMNUSRGDMU-SYBRLPANSA-N. The full InChI is InChI=1S/C33H47FN4O5/c1-3-25-8-4-9-26(22-25)31-28(11-5-12-29(31)34)33(42,13-7-14-35-32(41)43-2)27-10-6-15-38(23-27)30(40)24-37-18-16-36(17-19-37)20-21-39/h4-5,8-9,11-12,22,27,39,42H,3,6-7,10,13-21,23-24H2,1-2H3,(H,35,41)/t27-,33+/m1/s1.
What are the key properties of methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]piperidin-3-yl]butyl]carbamate?
methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]piperidin-3-yl]butyl]carbamate has a molecular weight of 598.76 g/mol, XLogP of 3.23, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]piperidin-3-yl]butyl]carbamate is sourced from PubChem (CID 24758365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).