N-[3-methoxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C28H26F3N5O4S — CID 59635290

IUPACN-[3-methoxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(Cc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C28H26F3N5O4S/c1-40-24-16-21(34-41(38,39)25-6-2-4-19-5-3-11-32-26(19)25)9-10-23(24)27(37)36-14-12-35(13-15-36)18-22-8-7-20(17-33-22)28(29,30)31/h2-11,16-17,34H,12-15,18H2,1H3
InChIKeyHGAPBWLBWQBAHJ-UHFFFAOYSA-N
MW585.61 g/mol
LogP4.42
Rot. Bonds7

About N-[3-methoxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[3-methoxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 59635290) has the molecular formula C28H26F3N5O4S and a molecular weight of 585.61 g/mol. Its IUPAC name is N-[3-methoxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[3-methoxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID59635290
Molecular FormulaC28H26F3N5O4S
Molecular Weight585.61 g/mol
Exact Mass585.17
IUPAC NameN-[3-methoxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(Cc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C28H26F3N5O4S/c1-40-24-16-21(34-41(38,39)25-6-2-4-19-5-3-11-32-26(19)25)9-10-23(24)27(37)36-14-12-35(13-15-36)18-22-8-7-20(17-33-22)28(29,30)31/h2-11,16-17,34H,12-15,18H2,1H3
InChIKeyHGAPBWLBWQBAHJ-UHFFFAOYSA-N
XLogP4.42
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.61
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[3-methoxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 59635290) is N-[3-methoxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[3-methoxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[3-methoxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is COc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(Cc2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of N-[3-methoxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is HGAPBWLBWQBAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O4S/c1-40-24-16-21(34-41(38,39)25-6-2-4-19-5-3-11-32-26(19)25)9-10-23(24)27(37)36-14-12-35(13-15-36)18-22-8-7-20(17-33-22)28(29,30)31/h2-11,16-17,34H,12-15,18H2,1H3.
What are the key properties of N-[3-methoxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[3-methoxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 585.61 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59635290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).