1-[5-[[2,5-bis(trifluoromethyl)phenyl]methylsulfonyl]thiophen-3-yl]piperazine;hydrochloride

C17H17ClF6N2O2S2 — CID 142780496

IUPAC1-[5-[[2,5-bis(trifluoromethyl)phenyl]methylsulfonyl]thiophen-3-yl]piperazine;hydrochloride
SMILESCl.O=S(=O)(Cc1cc(C(F)(F)F)ccc1C(F)(F)F)c1cc(N2CCNCC2)cs1
InChIInChI=1S/C17H16F6N2O2S2.ClH/c18-16(19,20)12-1-2-14(17(21,22)23)11(7-12)10-29(26,27)15-8-13(9-28-15)25-5-3-24-4-6-25;/h1-2,7-9,24H,3-6,10H2;1H
InChIKeyHJFHUKJTDDYTMF-UHFFFAOYSA-N
MW494.91 g/mol
LogP4.59
Rot. Bonds4

About 1-[5-[[2,5-bis(trifluoromethyl)phenyl]methylsulfonyl]thiophen-3-yl]piperazine;hydrochloride

1-[5-[[2,5-bis(trifluoromethyl)phenyl]methylsulfonyl]thiophen-3-yl]piperazine;hydrochloride (PubChem CID 142780496) has the molecular formula C17H17ClF6N2O2S2 and a molecular weight of 494.91 g/mol. Its IUPAC name is 1-[5-[[2,5-bis(trifluoromethyl)phenyl]methylsulfonyl]thiophen-3-yl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[5-[[2,5-bis(trifluoromethyl)phenyl]methylsulfonyl]thiophen-3-yl]piperazine;hydrochloride
PubChem CID142780496
Molecular FormulaC17H17ClF6N2O2S2
Molecular Weight494.91 g/mol
Exact Mass494.03
IUPAC Name1-[5-[[2,5-bis(trifluoromethyl)phenyl]methylsulfonyl]thiophen-3-yl]piperazine;hydrochloride
SMILESCl.O=S(=O)(Cc1cc(C(F)(F)F)ccc1C(F)(F)F)c1cc(N2CCNCC2)cs1
InChIInChI=1S/C17H16F6N2O2S2.ClH/c18-16(19,20)12-1-2-14(17(21,22)23)11(7-12)10-29(26,27)15-8-13(9-28-15)25-5-3-24-4-6-25;/h1-2,7-9,24H,3-6,10H2;1H
InChIKeyHJFHUKJTDDYTMF-UHFFFAOYSA-N
XLogP4.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.91
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[[2,5-bis(trifluoromethyl)phenyl]methylsulfonyl]thiophen-3-yl]piperazine
CID 142780497
4-[4-[(4-piperazin-1-ylthiophen-2-yl)sulfonylmethyl]phenyl]thiadiazole;hydrochloride
CID 142777032
1-[2,5-bis(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 130454922
1-[2,4-bis(trifluoromethyl)phenyl]piperazine
CID 86600709
formaldehyde;1-[3-(trifluoromethyl)phenyl]piperazine
CID 159253416
1-[7-(trifluoromethyl)naphthalen-1-yl]piperazine;dihydrochloride
CID 69163017
1-[2-[2,4-bis(trifluoromethyl)phenyl]sulfanylphenyl]piperazine
CID 177359911
1-[3-chloro-5-(trifluoromethyl)phenyl]piperazine
CID 22345195
2,2,2-trifluoroacetate;1-[4-(trifluoromethyl)phenyl]piperazine
CID 46779053
(2S)-2-[2,5-bis(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
CID 171173861
1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
CID 171182011
2-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine
CID 10460095

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[2,5-bis(trifluoromethyl)phenyl]methylsulfonyl]thiophen-3-yl]piperazine;hydrochloride?
The IUPAC name of 1-[5-[[2,5-bis(trifluoromethyl)phenyl]methylsulfonyl]thiophen-3-yl]piperazine;hydrochloride (CID 142780496) is 1-[5-[[2,5-bis(trifluoromethyl)phenyl]methylsulfonyl]thiophen-3-yl]piperazine;hydrochloride.
What is the SMILES notation for 1-[5-[[2,5-bis(trifluoromethyl)phenyl]methylsulfonyl]thiophen-3-yl]piperazine;hydrochloride?
The canonical SMILES for 1-[5-[[2,5-bis(trifluoromethyl)phenyl]methylsulfonyl]thiophen-3-yl]piperazine;hydrochloride is Cl.O=S(=O)(Cc1cc(C(F)(F)F)ccc1C(F)(F)F)c1cc(N2CCNCC2)cs1.
What is the InChIKey of 1-[5-[[2,5-bis(trifluoromethyl)phenyl]methylsulfonyl]thiophen-3-yl]piperazine;hydrochloride?
The InChIKey is HJFHUKJTDDYTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N2O2S2.ClH/c18-16(19,20)12-1-2-14(17(21,22)23)11(7-12)10-29(26,27)15-8-13(9-28-15)25-5-3-24-4-6-25;/h1-2,7-9,24H,3-6,10H2;1H.
What are the key properties of 1-[5-[[2,5-bis(trifluoromethyl)phenyl]methylsulfonyl]thiophen-3-yl]piperazine;hydrochloride?
1-[5-[[2,5-bis(trifluoromethyl)phenyl]methylsulfonyl]thiophen-3-yl]piperazine;hydrochloride has a molecular weight of 494.91 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[2,5-bis(trifluoromethyl)phenyl]methylsulfonyl]thiophen-3-yl]piperazine;hydrochloride is sourced from PubChem (CID 142780496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).