[2-(aminomethyl)piperidin-1-yl]-[2-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone

C23H21F4N3OS — CID 158330862

IUPAC[2-(aminomethyl)piperidin-1-yl]-[2-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
SMILESNCC1CCCCN1C(=O)c1nc(-c2cccc(F)c2)sc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21F4N3OS/c24-17-8-4-6-15(12-17)21-29-19(22(31)30-10-2-1-9-18(30)13-28)20(32-21)14-5-3-7-16(11-14)23(25,26)27/h3-8,11-12,18H,1-2,9-10,13,28H2
InChIKeyIRZZHPKYVBWSGN-UHFFFAOYSA-N
MW463.50 g/mol
LogP5.59
Rot. Bonds4

About [2-(aminomethyl)piperidin-1-yl]-[2-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone

[2-(aminomethyl)piperidin-1-yl]-[2-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone (PubChem CID 158330862) has the molecular formula C23H21F4N3OS and a molecular weight of 463.50 g/mol. Its IUPAC name is [2-(aminomethyl)piperidin-1-yl]-[2-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)piperidin-1-yl]-[2-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
PubChem CID158330862
Molecular FormulaC23H21F4N3OS
Molecular Weight463.50 g/mol
Exact Mass463.13
IUPAC Name[2-(aminomethyl)piperidin-1-yl]-[2-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
SMILESNCC1CCCCN1C(=O)c1nc(-c2cccc(F)c2)sc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21F4N3OS/c24-17-8-4-6-15(12-17)21-29-19(22(31)30-10-2-1-9-18(30)13-28)20(32-21)14-5-3-7-16(11-14)23(25,26)27/h3-8,11-12,18H,1-2,9-10,13,28H2
InChIKeyIRZZHPKYVBWSGN-UHFFFAOYSA-N
XLogP5.59
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanone
CID 119469802
[2-(4-fluorophenyl)-2-oxoethyl] 2-[(2R)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]acetate
CID 69112413
N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 25122848
[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 23146391
[2-(aminomethyl)piperidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
CID 119467477
1-[2-(aminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
CID 119466567
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 118426768
[2-(aminomethyl)piperidin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119467138
[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 68632496
2-pyridazin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 175845866
[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
CID 72694787
1-[2-(aminomethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119466508

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)piperidin-1-yl]-[2-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of [2-(aminomethyl)piperidin-1-yl]-[2-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone (CID 158330862) is [2-(aminomethyl)piperidin-1-yl]-[2-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [2-(aminomethyl)piperidin-1-yl]-[2-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [2-(aminomethyl)piperidin-1-yl]-[2-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone is NCC1CCCCN1C(=O)c1nc(-c2cccc(F)c2)sc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-(aminomethyl)piperidin-1-yl]-[2-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?
The InChIKey is IRZZHPKYVBWSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3OS/c24-17-8-4-6-15(12-17)21-29-19(22(31)30-10-2-1-9-18(30)13-28)20(32-21)14-5-3-7-16(11-14)23(25,26)27/h3-8,11-12,18H,1-2,9-10,13,28H2.
What are the key properties of [2-(aminomethyl)piperidin-1-yl]-[2-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?
[2-(aminomethyl)piperidin-1-yl]-[2-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 463.50 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)piperidin-1-yl]-[2-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 158330862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).