[4-(aminomethyl)piperidin-1-yl]-[3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]methanone

C30H42FN3O2 — CID 173145113

IUPAC[4-(aminomethyl)piperidin-1-yl]-[3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]methanone
SMILESCCC[C@@](O)(c1cccc(F)c1-c1cccc(CC)c1)C1CCCN(C(=O)N2CCC(CN)CC2)C1
InChIInChI=1S/C30H42FN3O2/c1-3-15-30(36,26-11-6-12-27(31)28(26)24-9-5-8-22(4-2)19-24)25-10-7-16-34(21-25)29(35)33-17-13-23(20-32)14-18-33/h5-6,8-9,11-12,19,23,25,36H,3-4,7,10,13-18,20-21,32H2,1-2H3/t25?,30-/m0/s1
InChIKeyPCSCZHNZOHISRZ-QNGSWNHHSA-N
MW495.68 g/mol
LogP5.55
Rot. Bonds7

About [4-(aminomethyl)piperidin-1-yl]-[3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]methanone

[4-(aminomethyl)piperidin-1-yl]-[3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]methanone (PubChem CID 173145113) has the molecular formula C30H42FN3O2 and a molecular weight of 495.68 g/mol. Its IUPAC name is [4-(aminomethyl)piperidin-1-yl]-[3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(aminomethyl)piperidin-1-yl]-[3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]methanone
PubChem CID173145113
Molecular FormulaC30H42FN3O2
Molecular Weight495.68 g/mol
Exact Mass495.33
IUPAC Name[4-(aminomethyl)piperidin-1-yl]-[3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]methanone
SMILESCCC[C@@](O)(c1cccc(F)c1-c1cccc(CC)c1)C1CCCN(C(=O)N2CCC(CN)CC2)C1
InChIInChI=1S/C30H42FN3O2/c1-3-15-30(36,26-11-6-12-27(31)28(26)24-9-5-8-22(4-2)19-24)25-10-7-16-34(21-25)29(35)33-17-13-23(20-32)14-18-33/h5-6,8-9,11-12,19,23,25,36H,3-4,7,10,13-18,20-21,32H2,1-2H3/t25?,30-/m0/s1
InChIKeyPCSCZHNZOHISRZ-QNGSWNHHSA-N
XLogP5.55
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.68
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[(3R)-3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-methylpropan-1-one
CID 173110370
(4R)-4-amino-5-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-5-oxopentanamide
CID 173104754
1-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-piperidin-3-ylethanone
CID 173145101
(2S)-2-amino-1-[(2S)-2-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 173145174
1-[2-(3-ethylphenyl)-3-fluorophenyl]-5-methoxy-1-(1-methylpiperidin-3-yl)pentan-1-ol
CID 143558326
[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-[1-[4-(diaminomethylideneamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid
CID 68785976
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-[2-(3-ethylphenyl)-3-fluorophenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
CID 68516087
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
[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[1-(morpholine-2-carbonyl)piperidin-3-yl]butyl] N-methylcarbamate
CID 25192914
[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[1-(3-piperidin-2-ylpropanoyl)piperidin-3-yl]butyl]carbamic acid
CID 68762979

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)piperidin-1-yl]-[3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]methanone?
The IUPAC name of [4-(aminomethyl)piperidin-1-yl]-[3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]methanone (CID 173145113) is [4-(aminomethyl)piperidin-1-yl]-[3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-(aminomethyl)piperidin-1-yl]-[3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]methanone?
The canonical SMILES for [4-(aminomethyl)piperidin-1-yl]-[3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]methanone is CCC[C@@](O)(c1cccc(F)c1-c1cccc(CC)c1)C1CCCN(C(=O)N2CCC(CN)CC2)C1.
What is the InChIKey of [4-(aminomethyl)piperidin-1-yl]-[3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]methanone?
The InChIKey is PCSCZHNZOHISRZ-QNGSWNHHSA-N. The full InChI is InChI=1S/C30H42FN3O2/c1-3-15-30(36,26-11-6-12-27(31)28(26)24-9-5-8-22(4-2)19-24)25-10-7-16-34(21-25)29(35)33-17-13-23(20-32)14-18-33/h5-6,8-9,11-12,19,23,25,36H,3-4,7,10,13-18,20-21,32H2,1-2H3/t25?,30-/m0/s1.
What are the key properties of [4-(aminomethyl)piperidin-1-yl]-[3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]methanone?
[4-(aminomethyl)piperidin-1-yl]-[3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]methanone has a molecular weight of 495.68 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)piperidin-1-yl]-[3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]methanone is sourced from PubChem (CID 173145113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).