1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[4-[(1-methyl-1,2,4-triazol-4-ium-4-yl)sulfonyl]piperazin-1-yl]cyclopentyl]propan-1-one

C23H28F6N5O3S+ — CID 58561876

IUPAC1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[4-[(1-methyl-1,2,4-triazol-4-ium-4-yl)sulfonyl]piperazin-1-yl]cyclopentyl]propan-1-one
SMILESCn1c[n+](S(=O)(=O)N2CCN(C3(CCC(=O)c4ccc(C(F)(F)F)cc4C(F)(F)F)CCCC3)CC2)cn1
InChIInChI=1S/C23H28F6N5O3S/c1-31-16-34(15-30-31)38(36,37)33-12-10-32(11-13-33)21(7-2-3-8-21)9-6-20(35)18-5-4-17(22(24,25)26)14-19(18)23(27,28)29/h4-5,14-16H,2-3,6-13H2,1H3/q+1
InChIKeyUUANQOKOUHKSHE-UHFFFAOYSA-N
MW568.56 g/mol
LogP3.43
Rot. Bonds7

About 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[4-[(1-methyl-1,2,4-triazol-4-ium-4-yl)sulfonyl]piperazin-1-yl]cyclopentyl]propan-1-one

1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[4-[(1-methyl-1,2,4-triazol-4-ium-4-yl)sulfonyl]piperazin-1-yl]cyclopentyl]propan-1-one (PubChem CID 58561876) has the molecular formula C23H28F6N5O3S+ and a molecular weight of 568.56 g/mol. Its IUPAC name is 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[4-[(1-methyl-1,2,4-triazol-4-ium-4-yl)sulfonyl]piperazin-1-yl]cyclopentyl]propan-1-one.

Molecular Properties

Compound Name1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[4-[(1-methyl-1,2,4-triazol-4-ium-4-yl)sulfonyl]piperazin-1-yl]cyclopentyl]propan-1-one
PubChem CID58561876
Molecular FormulaC23H28F6N5O3S+
Molecular Weight568.56 g/mol
Exact Mass568.18
IUPAC Name1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[4-[(1-methyl-1,2,4-triazol-4-ium-4-yl)sulfonyl]piperazin-1-yl]cyclopentyl]propan-1-one
SMILESCn1c[n+](S(=O)(=O)N2CCN(C3(CCC(=O)c4ccc(C(F)(F)F)cc4C(F)(F)F)CCCC3)CC2)cn1
InChIInChI=1S/C23H28F6N5O3S/c1-31-16-34(15-30-31)38(36,37)33-12-10-32(11-13-33)21(7-2-3-8-21)9-6-20(35)18-5-4-17(22(24,25)26)14-19(18)23(27,28)29/h4-5,14-16H,2-3,6-13H2,1H3/q+1
InChIKeyUUANQOKOUHKSHE-UHFFFAOYSA-N
XLogP3.43
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.56
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[4-[(1-methyl-1,2,4-triazol-4-ium-4-yl)sulfonyl]piperazin-1-yl]cyclopentyl]propan-1-one?
The IUPAC name of 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[4-[(1-methyl-1,2,4-triazol-4-ium-4-yl)sulfonyl]piperazin-1-yl]cyclopentyl]propan-1-one (CID 58561876) is 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[4-[(1-methyl-1,2,4-triazol-4-ium-4-yl)sulfonyl]piperazin-1-yl]cyclopentyl]propan-1-one.
What is the SMILES notation for 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[4-[(1-methyl-1,2,4-triazol-4-ium-4-yl)sulfonyl]piperazin-1-yl]cyclopentyl]propan-1-one?
The canonical SMILES for 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[4-[(1-methyl-1,2,4-triazol-4-ium-4-yl)sulfonyl]piperazin-1-yl]cyclopentyl]propan-1-one is Cn1c[n+](S(=O)(=O)N2CCN(C3(CCC(=O)c4ccc(C(F)(F)F)cc4C(F)(F)F)CCCC3)CC2)cn1.
What is the InChIKey of 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[4-[(1-methyl-1,2,4-triazol-4-ium-4-yl)sulfonyl]piperazin-1-yl]cyclopentyl]propan-1-one?
The InChIKey is UUANQOKOUHKSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F6N5O3S/c1-31-16-34(15-30-31)38(36,37)33-12-10-32(11-13-33)21(7-2-3-8-21)9-6-20(35)18-5-4-17(22(24,25)26)14-19(18)23(27,28)29/h4-5,14-16H,2-3,6-13H2,1H3/q+1.
What are the key properties of 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[4-[(1-methyl-1,2,4-triazol-4-ium-4-yl)sulfonyl]piperazin-1-yl]cyclopentyl]propan-1-one?
1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[4-[(1-methyl-1,2,4-triazol-4-ium-4-yl)sulfonyl]piperazin-1-yl]cyclopentyl]propan-1-one has a molecular weight of 568.56 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[4-[(1-methyl-1,2,4-triazol-4-ium-4-yl)sulfonyl]piperazin-1-yl]cyclopentyl]propan-1-one is sourced from PubChem (CID 58561876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).