[5-phosphanyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone

C17H17F6N4O2PS — CID 143257690

IUPAC[5-phosphanyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
SMILESCC(Oc1ccc(P)cc1C(=O)N1CCN(c2nnc(C(F)(F)F)s2)CC1)C(F)(F)F
InChIInChI=1S/C17H17F6N4O2PS/c1-9(16(18,19)20)29-12-3-2-10(30)8-11(12)13(28)26-4-6-27(7-5-26)15-25-24-14(31-15)17(21,22)23/h2-3,8-9H,4-7,30H2,1H3
InChIKeyRJPQTJSIANZXLA-UHFFFAOYSA-N
MW486.38 g/mol
LogP3.35
Rot. Bonds4

About [5-phosphanyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone

[5-phosphanyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone (PubChem CID 143257690) has the molecular formula C17H17F6N4O2PS and a molecular weight of 486.38 g/mol. Its IUPAC name is [5-phosphanyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-phosphanyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
PubChem CID143257690
Molecular FormulaC17H17F6N4O2PS
Molecular Weight486.38 g/mol
Exact Mass486.07
IUPAC Name[5-phosphanyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
SMILESCC(Oc1ccc(P)cc1C(=O)N1CCN(c2nnc(C(F)(F)F)s2)CC1)C(F)(F)F
InChIInChI=1S/C17H17F6N4O2PS/c1-9(16(18,19)20)29-12-3-2-10(30)8-11(12)13(28)26-4-6-27(7-5-26)15-25-24-14(31-15)17(21,22)23/h2-3,8-9H,4-7,30H2,1H3
InChIKeyRJPQTJSIANZXLA-UHFFFAOYSA-N
XLogP3.35
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [5-phosphanyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[5-[difluoro(phosphanyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(5-methyl-2-propan-2-yloxyphenyl)methanone
CID 143257707
[4-[5-[difluoro(phosphanyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(5-methyl-2-propan-2-yloxyphenyl)methanone;formaldehyde
CID 143257706
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 11699386
(5-methoxy-2-methyl-4-pyridinyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 146042393
(5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 143257711
1-[methylidene-[3-[4-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-oxo-λ6-sulfanyl]ethanone
CID 162552195
1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
CID 126758394
(2,3-dichlorophenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 166222970
methyl-[4-morpholin-4-yl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]-oxoazanium
CID 162582241
(2-butan-2-yloxy-5-methylsulfonylphenyl)-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 21100156
[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 21100303
[4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone
CID 87668531

Frequently Asked Questions

What is the IUPAC name of [5-phosphanyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [5-phosphanyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone (CID 143257690) is [5-phosphanyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-phosphanyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [5-phosphanyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone is CC(Oc1ccc(P)cc1C(=O)N1CCN(c2nnc(C(F)(F)F)s2)CC1)C(F)(F)F.
What is the InChIKey of [5-phosphanyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The InChIKey is RJPQTJSIANZXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F6N4O2PS/c1-9(16(18,19)20)29-12-3-2-10(30)8-11(12)13(28)26-4-6-27(7-5-26)15-25-24-14(31-15)17(21,22)23/h2-3,8-9H,4-7,30H2,1H3.
What are the key properties of [5-phosphanyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
[5-phosphanyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone has a molecular weight of 486.38 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-phosphanyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 143257690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).