[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[1-(morpholine-2-carbonyl)piperidin-3-yl]butyl] N-methylcarbamate

C30H40FN3O5 — CID 25192914

IUPAC[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[1-(morpholine-2-carbonyl)piperidin-3-yl]butyl] N-methylcarbamate
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCOC(=O)NC)C2CCCN(C(=O)C3CNCCO3)C2)c1
InChIInChI=1S/C30H40FN3O5/c1-3-21-8-4-9-22(18-21)27-24(11-5-12-25(27)31)30(37,13-7-16-39-29(36)32-2)23-10-6-15-34(20-23)28(35)26-19-33-14-17-38-26/h4-5,8-9,11-12,18,23,26,33,37H,3,6-7,10,13-17,19-20H2,1-2H3,(H,32,36)
InChIKeyPRVLKIVSNVOTQP-UHFFFAOYSA-N
MW541.66 g/mol
LogP3.61
Rot. Bonds9

About [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[1-(morpholine-2-carbonyl)piperidin-3-yl]butyl] N-methylcarbamate

[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[1-(morpholine-2-carbonyl)piperidin-3-yl]butyl] N-methylcarbamate (PubChem CID 25192914) has the molecular formula C30H40FN3O5 and a molecular weight of 541.66 g/mol. Its IUPAC name is [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[1-(morpholine-2-carbonyl)piperidin-3-yl]butyl] N-methylcarbamate.

Molecular Properties

Compound Name[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[1-(morpholine-2-carbonyl)piperidin-3-yl]butyl] N-methylcarbamate
PubChem CID25192914
Molecular FormulaC30H40FN3O5
Molecular Weight541.66 g/mol
Exact Mass541.30
IUPAC Name[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[1-(morpholine-2-carbonyl)piperidin-3-yl]butyl] N-methylcarbamate
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCOC(=O)NC)C2CCCN(C(=O)C3CNCCO3)C2)c1
InChIInChI=1S/C30H40FN3O5/c1-3-21-8-4-9-22(18-21)27-24(11-5-12-25(27)31)30(37,13-7-16-39-29(36)32-2)23-10-6-15-34(20-23)28(35)26-19-33-14-17-38-26/h4-5,8-9,11-12,18,23,26,33,37H,3,6-7,10,13-17,19-20H2,1-2H3,(H,32,36)
InChIKeyPRVLKIVSNVOTQP-UHFFFAOYSA-N
XLogP3.61
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 53.61
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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Related Compounds

[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-piperidin-3-ylbutyl] carbamate
CID 68723721
methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(piperidine-2-carbonyl)piperidin-3-yl]butyl]carbamate
CID 24758129
1-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-piperidin-3-ylethanone
CID 173145101
2-amino-1-[(3R)-3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-methylpropan-1-one
CID 173110370
1-[2-(3-ethylphenyl)-3-fluorophenyl]-5-methoxy-1-(1-methylpiperidin-3-yl)pentan-1-ol
CID 143558326
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
[(4S)-4-[1-[4-(diaminomethylideneamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid
CID 68785976
[4-(aminomethyl)piperidin-1-yl]-[3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]methanone
CID 173145113
(4R)-4-amino-5-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-5-oxopentanamide
CID 173104754
[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-[3-chloro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[(1R,3S)-3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl] N-methylcarbamate
CID 91425574
[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(3-piperidin-2-ylpropanoyl)piperidin-3-yl]butyl]carbamic acid
CID 68762978

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[1-(morpholine-2-carbonyl)piperidin-3-yl]butyl] N-methylcarbamate?
The IUPAC name of [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[1-(morpholine-2-carbonyl)piperidin-3-yl]butyl] N-methylcarbamate (CID 25192914) is [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[1-(morpholine-2-carbonyl)piperidin-3-yl]butyl] N-methylcarbamate.
What is the SMILES notation for [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[1-(morpholine-2-carbonyl)piperidin-3-yl]butyl] N-methylcarbamate?
The canonical SMILES for [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[1-(morpholine-2-carbonyl)piperidin-3-yl]butyl] N-methylcarbamate is CCc1cccc(-c2c(F)cccc2C(O)(CCCOC(=O)NC)C2CCCN(C(=O)C3CNCCO3)C2)c1.
What is the InChIKey of [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[1-(morpholine-2-carbonyl)piperidin-3-yl]butyl] N-methylcarbamate?
The InChIKey is PRVLKIVSNVOTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN3O5/c1-3-21-8-4-9-22(18-21)27-24(11-5-12-25(27)31)30(37,13-7-16-39-29(36)32-2)23-10-6-15-34(20-23)28(35)26-19-33-14-17-38-26/h4-5,8-9,11-12,18,23,26,33,37H,3,6-7,10,13-17,19-20H2,1-2H3,(H,32,36).
What are the key properties of [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[1-(morpholine-2-carbonyl)piperidin-3-yl]butyl] N-methylcarbamate?
[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[1-(morpholine-2-carbonyl)piperidin-3-yl]butyl] N-methylcarbamate has a molecular weight of 541.66 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[1-(morpholine-2-carbonyl)piperidin-3-yl]butyl] N-methylcarbamate is sourced from PubChem (CID 25192914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).