1-[5-[2-[4-[3-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]propan-2-one

C19H17F4N7O2S — CID 58539943

IUPAC1-[5-[2-[4-[3-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]propan-2-one
SMILESCC(=O)Cn1nnc(-c2cnc(N3CCN(C(=O)c4cccc(F)c4C(F)(F)F)CC3)s2)n1
InChIInChI=1S/C19H17F4N7O2S/c1-11(31)10-30-26-16(25-27-30)14-9-24-18(33-14)29-7-5-28(6-8-29)17(32)12-3-2-4-13(20)15(12)19(21,22)23/h2-4,9H,5-8,10H2,1H3
InChIKeyNHTDDXQWXSLBKJ-UHFFFAOYSA-N
MW483.45 g/mol
LogP2.51
Rot. Bonds5

About 1-[5-[2-[4-[3-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]propan-2-one

1-[5-[2-[4-[3-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]propan-2-one (PubChem CID 58539943) has the molecular formula C19H17F4N7O2S and a molecular weight of 483.45 g/mol. Its IUPAC name is 1-[5-[2-[4-[3-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-[2-[4-[3-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]propan-2-one
PubChem CID58539943
Molecular FormulaC19H17F4N7O2S
Molecular Weight483.45 g/mol
Exact Mass483.11
IUPAC Name1-[5-[2-[4-[3-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]propan-2-one
SMILESCC(=O)Cn1nnc(-c2cnc(N3CCN(C(=O)c4cccc(F)c4C(F)(F)F)CC3)s2)n1
InChIInChI=1S/C19H17F4N7O2S/c1-11(31)10-30-26-16(25-27-30)14-9-24-18(33-14)29-7-5-28(6-8-29)17(32)12-3-2-4-13(20)15(12)19(21,22)23/h2-4,9H,5-8,10H2,1H3
InChIKeyNHTDDXQWXSLBKJ-UHFFFAOYSA-N
XLogP2.51
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[5-[2-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 58539886
tert-butyl 2-[5-[2-[4-(2-chloro-5-fluorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate
CID 58539750
[4-(5-chloro-1,3-thiazol-2-yl)piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 136531644
2-[5-[2-[2-[2,5-bis(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 88569790
2-[5-[2-[4-(5-bromo-2-chlorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 58539905
(2-fluorophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108753220
2-[5-[2-[2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 58043000
N-(2-cyclopropylethyl)-6-[4-[3-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 11178786
5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylic acid
CID 66584270
5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide
CID 11653888
[4-(5-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 136528222
2-[5-[2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 46871505

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-[3-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]propan-2-one?
The IUPAC name of 1-[5-[2-[4-[3-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]propan-2-one (CID 58539943) is 1-[5-[2-[4-[3-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]propan-2-one.
What is the SMILES notation for 1-[5-[2-[4-[3-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]propan-2-one?
The canonical SMILES for 1-[5-[2-[4-[3-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]propan-2-one is CC(=O)Cn1nnc(-c2cnc(N3CCN(C(=O)c4cccc(F)c4C(F)(F)F)CC3)s2)n1.
What is the InChIKey of 1-[5-[2-[4-[3-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]propan-2-one?
The InChIKey is NHTDDXQWXSLBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N7O2S/c1-11(31)10-30-26-16(25-27-30)14-9-24-18(33-14)29-7-5-28(6-8-29)17(32)12-3-2-4-13(20)15(12)19(21,22)23/h2-4,9H,5-8,10H2,1H3.
What are the key properties of 1-[5-[2-[4-[3-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]propan-2-one?
1-[5-[2-[4-[3-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]propan-2-one has a molecular weight of 483.45 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[4-[3-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]propan-2-one is sourced from PubChem (CID 58539943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).