[4-(aminomethyl)-2-fluorophenyl]-[3-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxybutyl]piperidin-1-yl]methanone

C32H33ClFN3O2 — CID 173145512

IUPAC[4-(aminomethyl)-2-fluorophenyl]-[3-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxybutyl]piperidin-1-yl]methanone
SMILESCCCC(O)(c1cccc(Cl)c1-c1cnc2ccccc2c1)C1CCCN(C(=O)c2ccc(CN)cc2F)C1
InChIInChI=1S/C32H33ClFN3O2/c1-2-14-32(39,24-8-6-15-37(20-24)31(38)25-13-12-21(18-35)16-28(25)34)26-9-5-10-27(33)30(26)23-17-22-7-3-4-11-29(22)36-19-23/h3-5,7,9-13,16-17,19,24,39H,2,6,8,14-15,18,20,35H2,1H3
InChIKeyZBDIVXJEFFFTRT-UHFFFAOYSA-N
MW546.09 g/mol
LogP6.69
Rot. Bonds7

About [4-(aminomethyl)-2-fluorophenyl]-[3-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxybutyl]piperidin-1-yl]methanone

[4-(aminomethyl)-2-fluorophenyl]-[3-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxybutyl]piperidin-1-yl]methanone (PubChem CID 173145512) has the molecular formula C32H33ClFN3O2 and a molecular weight of 546.09 g/mol. Its IUPAC name is [4-(aminomethyl)-2-fluorophenyl]-[3-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxybutyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(aminomethyl)-2-fluorophenyl]-[3-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxybutyl]piperidin-1-yl]methanone
PubChem CID173145512
Molecular FormulaC32H33ClFN3O2
Molecular Weight546.09 g/mol
Exact Mass545.22
IUPAC Name[4-(aminomethyl)-2-fluorophenyl]-[3-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxybutyl]piperidin-1-yl]methanone
SMILESCCCC(O)(c1cccc(Cl)c1-c1cnc2ccccc2c1)C1CCCN(C(=O)c2ccc(CN)cc2F)C1
InChIInChI=1S/C32H33ClFN3O2/c1-2-14-32(39,24-8-6-15-37(20-24)31(38)25-13-12-21(18-35)16-28(25)34)26-9-5-10-27(33)30(26)23-17-22-7-3-4-11-29(22)36-19-23/h3-5,7,9-13,16-17,19,24,39H,2,6,8,14-15,18,20,35H2,1H3
InChIKeyZBDIVXJEFFFTRT-UHFFFAOYSA-N
XLogP6.69
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.09
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-(aminomethyl)-2-fluorophenyl]-[3-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxybutyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

4-Piperidinol, 4-(4-chlorophenyl)-1-(4-((7-(trifluoromethyl)-4-quinolinyl)amino)benzoyl)-
CID 3054997
[4-(3,4-Dichlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone
CID 20393863
[4-[(7-Chloroquinolin-4-yl)amino]phenyl]-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 20393871
[4-(4-Chloro-3-methylphenyl)-4-hydroxypiperidin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone
CID 20393889
[4-[(7-Chloroquinolin-4-yl)amino]phenyl]-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 20393903
3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide
CID 23108852
3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-3-pyridinyl]methyl]-2-methylbenzamide
CID 57499786
N-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[6-(trifluoromethyl)pyridin-3-yl]ethyl]quinoline-5-carboxamide
CID 58228352
methyl N-[(4S)-4-(3-fluoro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate
CID 59404616
methyl N-[(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamate
CID 59404791
5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl]phenyl]-2-fluorobenzoic acid
CID 59508708
4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl]phenyl]-2-fluorobenzoic acid
CID 59508723

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)-2-fluorophenyl]-[3-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxybutyl]piperidin-1-yl]methanone?
The IUPAC name of [4-(aminomethyl)-2-fluorophenyl]-[3-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxybutyl]piperidin-1-yl]methanone (CID 173145512) is [4-(aminomethyl)-2-fluorophenyl]-[3-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxybutyl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-(aminomethyl)-2-fluorophenyl]-[3-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxybutyl]piperidin-1-yl]methanone?
The canonical SMILES for [4-(aminomethyl)-2-fluorophenyl]-[3-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxybutyl]piperidin-1-yl]methanone is CCCC(O)(c1cccc(Cl)c1-c1cnc2ccccc2c1)C1CCCN(C(=O)c2ccc(CN)cc2F)C1.
What is the InChIKey of [4-(aminomethyl)-2-fluorophenyl]-[3-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxybutyl]piperidin-1-yl]methanone?
The InChIKey is ZBDIVXJEFFFTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN3O2/c1-2-14-32(39,24-8-6-15-37(20-24)31(38)25-13-12-21(18-35)16-28(25)34)26-9-5-10-27(33)30(26)23-17-22-7-3-4-11-29(22)36-19-23/h3-5,7,9-13,16-17,19,24,39H,2,6,8,14-15,18,20,35H2,1H3.
What are the key properties of [4-(aminomethyl)-2-fluorophenyl]-[3-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxybutyl]piperidin-1-yl]methanone?
[4-(aminomethyl)-2-fluorophenyl]-[3-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxybutyl]piperidin-1-yl]methanone has a molecular weight of 546.09 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)-2-fluorophenyl]-[3-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxybutyl]piperidin-1-yl]methanone is sourced from PubChem (CID 173145512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).