N-[4-[(2R)-2-methyl-4-[(2,3,4-trifluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C28H25F3N4O3S — CID 57410443

IUPACN-[4-[(2R)-2-methyl-4-[(2,3,4-trifluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESC[C@@H]1CN(Cc2ccc(F)c(F)c2F)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C28H25F3N4O3S/c1-18-16-34(17-21-9-12-23(29)26(31)25(21)30)14-15-35(18)28(36)20-7-10-22(11-8-20)33-39(37,38)24-6-2-4-19-5-3-13-32-27(19)24/h2-13,18,33H,14-17H2,1H3/t18-/m1/s1
InChIKeyWFPQPZIHUIKNTH-GOSISDBHSA-N
MW554.59 g/mol
LogP4.80
Rot. Bonds6

About N-[4-[(2R)-2-methyl-4-[(2,3,4-trifluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[(2R)-2-methyl-4-[(2,3,4-trifluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 57410443) has the molecular formula C28H25F3N4O3S and a molecular weight of 554.59 g/mol. Its IUPAC name is N-[4-[(2R)-2-methyl-4-[(2,3,4-trifluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[(2R)-2-methyl-4-[(2,3,4-trifluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID57410443
Molecular FormulaC28H25F3N4O3S
Molecular Weight554.59 g/mol
Exact Mass554.16
IUPAC NameN-[4-[(2R)-2-methyl-4-[(2,3,4-trifluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESC[C@@H]1CN(Cc2ccc(F)c(F)c2F)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C28H25F3N4O3S/c1-18-16-34(17-21-9-12-23(29)26(31)25(21)30)14-15-35(18)28(36)20-7-10-22(11-8-20)33-39(37,38)24-6-2-4-19-5-3-13-32-27(19)24/h2-13,18,33H,14-17H2,1H3/t18-/m1/s1
InChIKeyWFPQPZIHUIKNTH-GOSISDBHSA-N
XLogP4.80
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-2-methyl-4-[(2,3,4-trifluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[(2R)-2-methyl-4-[(2,3,4-trifluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 57410443) is N-[4-[(2R)-2-methyl-4-[(2,3,4-trifluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[(2R)-2-methyl-4-[(2,3,4-trifluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[(2R)-2-methyl-4-[(2,3,4-trifluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is C[C@@H]1CN(Cc2ccc(F)c(F)c2F)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.
What is the InChIKey of N-[4-[(2R)-2-methyl-4-[(2,3,4-trifluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is WFPQPZIHUIKNTH-GOSISDBHSA-N. The full InChI is InChI=1S/C28H25F3N4O3S/c1-18-16-34(17-21-9-12-23(29)26(31)25(21)30)14-15-35(18)28(36)20-7-10-22(11-8-20)33-39(37,38)24-6-2-4-19-5-3-13-32-27(19)24/h2-13,18,33H,14-17H2,1H3/t18-/m1/s1.
What are the key properties of N-[4-[(2R)-2-methyl-4-[(2,3,4-trifluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[(2R)-2-methyl-4-[(2,3,4-trifluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 554.59 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-2-methyl-4-[(2,3,4-trifluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 57410443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).