2,2,2-trifluoro-1-[3-[2-(4-fluorophenoxy)ethyl]-4-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone

C25H23F4N3O3S — CID 10229819

IUPAC2,2,2-trifluoro-1-[3-[2-(4-fluorophenoxy)ethyl]-4-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone
SMILESCc1nc(C(=O)N2CCN(C(=O)C(F)(F)F)CC2CCOc2ccc(F)cc2)c(-c2ccccc2)s1
InChIInChI=1S/C25H23F4N3O3S/c1-16-30-21(22(36-16)17-5-3-2-4-6-17)23(33)32-13-12-31(24(34)25(27,28)29)15-19(32)11-14-35-20-9-7-18(26)8-10-20/h2-10,19H,11-15H2,1H3
InChIKeyPEGVQXOMCCQWSI-UHFFFAOYSA-N
MW521.54 g/mol
LogP4.94
Rot. Bonds6

About 2,2,2-trifluoro-1-[3-[2-(4-fluorophenoxy)ethyl]-4-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone

2,2,2-trifluoro-1-[3-[2-(4-fluorophenoxy)ethyl]-4-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone (PubChem CID 10229819) has the molecular formula C25H23F4N3O3S and a molecular weight of 521.54 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[2-(4-fluorophenoxy)ethyl]-4-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-[2-(4-fluorophenoxy)ethyl]-4-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone
PubChem CID10229819
Molecular FormulaC25H23F4N3O3S
Molecular Weight521.54 g/mol
Exact Mass521.14
IUPAC Name2,2,2-trifluoro-1-[3-[2-(4-fluorophenoxy)ethyl]-4-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone
SMILESCc1nc(C(=O)N2CCN(C(=O)C(F)(F)F)CC2CCOc2ccc(F)cc2)c(-c2ccccc2)s1
InChIInChI=1S/C25H23F4N3O3S/c1-16-30-21(22(36-16)17-5-3-2-4-6-17)23(33)32-13-12-31(24(34)25(27,28)29)15-19(32)11-14-35-20-9-7-18(26)8-10-20/h2-10,19H,11-15H2,1H3
InChIKeyPEGVQXOMCCQWSI-UHFFFAOYSA-N
XLogP4.94
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenoxy)-1-[4-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 154872856
tert-butyl 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 67158427
[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]azetidin-2-yl]methylcarbamic acid
CID 140553017
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(4-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]methanone
CID 67157873
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[9-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-8-azaspiro[4.5]decan-8-yl]methanone;(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[9-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-8-azaspiro[4.5]decan-8-yl]methanone
CID 158058621
[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 131737123
N-[[1-[(4-fluorophenoxy)methyl]cyclobutyl]methyl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 11959840
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(quinoxalin-2-ylamino)methyl]piperidin-1-yl]methanone
CID 10276421
N-(cyclopropylmethyl)-N-[[1-[(4-fluorophenoxy)methyl]cyclopropyl]methyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 11959839
(2-methyl-5-phenyl-1,3-thiazol-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 110648662
[(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
tert-butyl N-[[1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]carbamate
CID 67018260

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-[2-(4-fluorophenoxy)ethyl]-4-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-[2-(4-fluorophenoxy)ethyl]-4-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone (CID 10229819) is 2,2,2-trifluoro-1-[3-[2-(4-fluorophenoxy)ethyl]-4-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-[2-(4-fluorophenoxy)ethyl]-4-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-[2-(4-fluorophenoxy)ethyl]-4-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone is Cc1nc(C(=O)N2CCN(C(=O)C(F)(F)F)CC2CCOc2ccc(F)cc2)c(-c2ccccc2)s1.
What is the InChIKey of 2,2,2-trifluoro-1-[3-[2-(4-fluorophenoxy)ethyl]-4-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is PEGVQXOMCCQWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O3S/c1-16-30-21(22(36-16)17-5-3-2-4-6-17)23(33)32-13-12-31(24(34)25(27,28)29)15-19(32)11-14-35-20-9-7-18(26)8-10-20/h2-10,19H,11-15H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[3-[2-(4-fluorophenoxy)ethyl]-4-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone?
2,2,2-trifluoro-1-[3-[2-(4-fluorophenoxy)ethyl]-4-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 521.54 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-[2-(4-fluorophenoxy)ethyl]-4-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 10229819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).