1-[5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate

C26H21ClF6N2O4S — CID 87352839

IUPAC1-[5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CC[NH+](C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H20ClF3N2O2S.C2HF3O2/c25-18-8-6-17(7-9-18)21(16-4-2-1-3-5-16)29-12-14-30(15-13-29)23(32)20-11-10-19(33-20)22(31)24(26,27)28;3-2(4,5)1(6)7/h1-11,21H,12-15H2;(H,6,7)
InChIKeyWWYYOWSJDBTAIU-UHFFFAOYSA-N
MW606.97 g/mol
LogP3.58
Rot. Bonds5

About 1-[5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate

1-[5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate (PubChem CID 87352839) has the molecular formula C26H21ClF6N2O4S and a molecular weight of 606.97 g/mol. Its IUPAC name is 1-[5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate
PubChem CID87352839
Molecular FormulaC26H21ClF6N2O4S
Molecular Weight606.97 g/mol
Exact Mass606.08
IUPAC Name1-[5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CC[NH+](C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H20ClF3N2O2S.C2HF3O2/c25-18-8-6-17(7-9-18)21(16-4-2-1-3-5-16)29-12-14-30(15-13-29)23(32)20-11-10-19(33-20)22(31)24(26,27)28;3-2(4,5)1(6)7/h1-11,21H,12-15H2;(H,6,7)
InChIKeyWWYYOWSJDBTAIU-UHFFFAOYSA-N
XLogP3.58
TPSA81.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.97
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate with MolForge

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Related Compounds

N-[(1R)-2-amino-1-phenylethyl]-5-(2-chlorophenyl)-2-methylthiophene-3-carboxamide
CID 129012089
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide
CID 24758175
N-(2-((4-chlorophenyl)(phenyl)methylamino)-2-oxoethyl)thiophene-3-carboxamide
CID 24897002
US9776991, Example 3
CID 118112541
N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-3-methylthiophene-2-carboxamide
CID 24793010
N-((S)-1-(4-chlorobenzyl)pyrrolidin-3-yl)-3-(thiophen-2-yl)benzamide
CID 44405469
N-(4-{4-[(4-chlorophenyl)phenylmethyl)piperazin-1-yl]butyl}benzo[b]thiophen-2-carboxamide
CID 44436727
N-(4-{4-[(4-chlorophenyl)phenylmethyl]piperazin-1-yl}butyl)thiophen-2-carboxamide
CID 44436728
N-[1-(3-phenylpropyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527070
N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527332
US9776991, Example 81
CID 118112506
US9776991, Example 100
CID 118112565

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate?
The IUPAC name of 1-[5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate (CID 87352839) is 1-[5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate?
The canonical SMILES for 1-[5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CC[NH+](C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate?
The InChIKey is WWYYOWSJDBTAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N2O2S.C2HF3O2/c25-18-8-6-17(7-9-18)21(16-4-2-1-3-5-16)29-12-14-30(15-13-29)23(32)20-11-10-19(33-20)22(31)24(26,27)28;3-2(4,5)1(6)7/h1-11,21H,12-15H2;(H,6,7).
What are the key properties of 1-[5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate?
1-[5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate has a molecular weight of 606.97 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate is sourced from PubChem (CID 87352839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).