1-[2-cyclopentylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

C59H54F8N8O6S — CID 123836934

IUPAC1-[2-cyclopentylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESO=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1oc(/C=C/c2ccccc2)nc1C(F)(F)F.O=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1oc(SC2CCCC2)nc1C(F)(F)F
InChIInChI=1S/C31H26F4N4O3.C28H28F4N4O3S/c32-24-9-5-4-8-23(24)19-28(41)39-16-14-38(15-17-39)26-12-10-22(20-36-26)18-25(40)29-30(31(33,34)35)37-27(42-29)13-11-21-6-2-1-3-7-21;29-21-8-4-1-5-19(21)16-24(38)36-13-11-35(12-14-36)23-10-9-18(17-33-23)15-22(37)25-26(28(30,31)32)34-27(39-25)40-20-6-2-3-7-20/h1-13,20H,14-19H2;1,4-5,8-10,17,20H,2-3,6-7,11-16H2/b13-11+;
InChIKeyISJPDRDPIBHPOA-BNSHTTSQSA-N
MW1155.18 g/mol
LogP11.29
Rot. Bonds16

About 1-[2-cyclopentylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

1-[2-cyclopentylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 123836934) has the molecular formula C59H54F8N8O6S and a molecular weight of 1155.18 g/mol. Its IUPAC name is 1-[2-cyclopentylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-cyclopentylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
PubChem CID123836934
Molecular FormulaC59H54F8N8O6S
Molecular Weight1155.18 g/mol
Exact Mass1154.38
IUPAC Name1-[2-cyclopentylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESO=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1oc(/C=C/c2ccccc2)nc1C(F)(F)F.O=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1oc(SC2CCCC2)nc1C(F)(F)F
InChIInChI=1S/C31H26F4N4O3.C28H28F4N4O3S/c32-24-9-5-4-8-23(24)19-28(41)39-16-14-38(15-17-39)26-12-10-22(20-36-26)18-25(40)29-30(31(33,34)35)37-27(42-29)13-11-21-6-2-1-3-7-21;29-21-8-4-1-5-19(21)16-24(38)36-13-11-35(12-14-36)23-10-9-18(17-33-23)15-22(37)25-26(28(30,31)32)34-27(39-25)40-20-6-2-3-7-20/h1-13,20H,14-19H2;1,4-5,8-10,17,20H,2-3,6-7,11-16H2/b13-11+;
InChIKeyISJPDRDPIBHPOA-BNSHTTSQSA-N
XLogP11.29
TPSA159.08 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001155.18
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 1-[2-cyclopentylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[6-[4-[2-(2-Fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428459
2-[6-[4-[2-(2-Fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[4-(3-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428463
2-[6-[4-[2-(2-Phenylphenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428474
2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(3S)-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428475
2-[6-[4-[2-(2,4-Difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428482
1-[2-Cyclopentylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone
CID 58428496
2-[6-[4-[2-(2-Fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428498
1-[2-(4-Benzylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone
CID 58428500
2-[6-[4-[2-(2,6-Difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428513
2-[6-[4-[2-(2-Fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428516
2-[6-[4-[2-(2-Fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[4-(4-fluorophenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428519
2-[6-[4-[2-(2-Fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[methyl(2-phenylethyl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428523

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopentylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The IUPAC name of 1-[2-cyclopentylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 123836934) is 1-[2-cyclopentylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-cyclopentylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The canonical SMILES for 1-[2-cyclopentylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is O=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1oc(/C=C/c2ccccc2)nc1C(F)(F)F.O=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1oc(SC2CCCC2)nc1C(F)(F)F.
What is the InChIKey of 1-[2-cyclopentylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The InChIKey is ISJPDRDPIBHPOA-BNSHTTSQSA-N. The full InChI is InChI=1S/C31H26F4N4O3.C28H28F4N4O3S/c32-24-9-5-4-8-23(24)19-28(41)39-16-14-38(15-17-39)26-12-10-22(20-36-26)18-25(40)29-30(31(33,34)35)37-27(42-29)13-11-21-6-2-1-3-7-21;29-21-8-4-1-5-19(21)16-24(38)36-13-11-35(12-14-36)23-10-9-18(17-33-23)15-22(37)25-26(28(30,31)32)34-27(39-25)40-20-6-2-3-7-20/h1-13,20H,14-19H2;1,4-5,8-10,17,20H,2-3,6-7,11-16H2/b13-11+;.
What are the key properties of 1-[2-cyclopentylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
1-[2-cyclopentylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 1155.18 g/mol, XLogP of 11.29, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopentylsulfanyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 123836934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).