2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone

C29H31F4N5O2S — CID 58428885

IUPAC2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
SMILESO=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1sc(CN2CCCCC2)nc1C(F)(F)F
InChIInChI=1S/C29H31F4N5O2S/c30-22-7-3-2-6-21(22)17-26(40)38-14-12-37(13-15-38)24-9-8-20(18-34-24)16-23(39)27-28(29(31,32)33)35-25(41-27)19-36-10-4-1-5-11-36/h2-3,6-9,18H,1,4-5,10-17,19H2
InChIKeyGLHUFRJOQFWWJT-UHFFFAOYSA-N
MW589.66 g/mol
LogP5.00
Rot. Bonds8

About 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone

2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone (PubChem CID 58428885) has the molecular formula C29H31F4N5O2S and a molecular weight of 589.66 g/mol. Its IUPAC name is 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
PubChem CID58428885
Molecular FormulaC29H31F4N5O2S
Molecular Weight589.66 g/mol
Exact Mass589.21
IUPAC Name2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
SMILESO=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1sc(CN2CCCCC2)nc1C(F)(F)F
InChIInChI=1S/C29H31F4N5O2S/c30-22-7-3-2-6-21(22)17-26(40)38-14-12-37(13-15-38)24-9-8-20(18-34-24)16-23(39)27-28(29(31,32)33)35-25(41-27)19-36-10-4-1-5-11-36/h2-3,6-9,18H,1,4-5,10-17,19H2
InChIKeyGLHUFRJOQFWWJT-UHFFFAOYSA-N
XLogP5.00
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.66
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone with MolForge

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Related Compounds

N-(2-aminoethyl)-5-[2-[[4-(4,4-difluoropiperidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 15980473
4-fluoro-N-methyl-N-(4-(pyridin-2-yl)thiazol-2-yl)benzamide
CID 16661408
N-ethyl-4-fluoro-N-(4-(pyridin-2-yl)thiazol-2-yl)benzamide
CID 16661728
4-fluoro-N-propyl-N-(4-(pyridin-2-yl)thiazol-2-yl)benzamide
CID 16661729
6'-(3-Ethylureido)-4'-(4-(trifluoromethyl)thiazol-2-yl)-3,3'-bipyridine-5-carboxamide
CID 59208340
N-{4-[2-Ethyl-4-(4-fluoro-phenyl)-thiazol-5-yl]-pyridin-2-yl}-benzamide
CID 11502288
N-[4-(2-Ethyl-4-m-tolyl-thiazol-5-yl)-pyridin-2-yl]-N-methyl-acetamide
CID 11611340
N-{4-[2-Ethyl-4-(3-trifluoromethyl-phenyl)-thiazol-5-yl]-pyridin-2-yl}-benzamide
CID 11619378
(4-Amino-2-(6-(trifluoromethyl)pyridin-3-ylamino)thiazol-5-yl)(2-fluorophenyl)methanone
CID 54585257
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,6S)-2-methyl-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 70681620
[(2S)-5-fluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 70685892
(2-Methyl-4-phenyl-1,3-thiazol-5-yl)-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 70696349

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone (CID 58428885) is 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone is O=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1sc(CN2CCCCC2)nc1C(F)(F)F.
What is the InChIKey of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
The InChIKey is GLHUFRJOQFWWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N5O2S/c30-22-7-3-2-6-21(22)17-26(40)38-14-12-37(13-15-38)24-9-8-20(18-34-24)16-23(39)27-28(29(31,32)33)35-25(41-27)19-36-10-4-1-5-11-36/h2-3,6-9,18H,1,4-5,10-17,19H2.
What are the key properties of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 589.66 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 58428885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).