N-[4-[(2R)-2-methyl-4-[2-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C29H27F3N4O3S — CID 70978677

IUPACN-[4-[(2R)-2-methyl-4-[2-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESC[C@@H]1CN(CCc2cc(F)c(F)c(F)c2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C29H27F3N4O3S/c1-19-18-35(13-11-20-16-24(30)27(32)25(31)17-20)14-15-36(19)29(37)22-7-9-23(10-8-22)34-40(38,39)26-6-2-4-21-5-3-12-33-28(21)26/h2-10,12,16-17,19,34H,11,13-15,18H2,1H3/t19-/m1/s1
InChIKeySLABCCKANWDYQX-LJQANCHMSA-N
MW568.62 g/mol
LogP4.84
Rot. Bonds7

About N-[4-[(2R)-2-methyl-4-[2-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[(2R)-2-methyl-4-[2-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 70978677) has the molecular formula C29H27F3N4O3S and a molecular weight of 568.62 g/mol. Its IUPAC name is N-[4-[(2R)-2-methyl-4-[2-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[(2R)-2-methyl-4-[2-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID70978677
Molecular FormulaC29H27F3N4O3S
Molecular Weight568.62 g/mol
Exact Mass568.18
IUPAC NameN-[4-[(2R)-2-methyl-4-[2-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESC[C@@H]1CN(CCc2cc(F)c(F)c(F)c2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C29H27F3N4O3S/c1-19-18-35(13-11-20-16-24(30)27(32)25(31)17-20)14-15-36(19)29(37)22-7-9-23(10-8-22)34-40(38,39)26-6-2-4-21-5-3-12-33-28(21)26/h2-10,12,16-17,19,34H,11,13-15,18H2,1H3/t19-/m1/s1
InChIKeySLABCCKANWDYQX-LJQANCHMSA-N
XLogP4.84
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.62
LogP ≤ 54.84
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-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[(2R)-2-methyl-4-[2-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 70978677) is N-[4-[(2R)-2-methyl-4-[2-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[(2R)-2-methyl-4-[2-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[(2R)-2-methyl-4-[2-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is C[C@@H]1CN(CCc2cc(F)c(F)c(F)c2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.
What is the InChIKey of N-[4-[(2R)-2-methyl-4-[2-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is SLABCCKANWDYQX-LJQANCHMSA-N. The full InChI is InChI=1S/C29H27F3N4O3S/c1-19-18-35(13-11-20-16-24(30)27(32)25(31)17-20)14-15-36(19)29(37)22-7-9-23(10-8-22)34-40(38,39)26-6-2-4-21-5-3-12-33-28(21)26/h2-10,12,16-17,19,34H,11,13-15,18H2,1H3/t19-/m1/s1.
What are the key properties of N-[4-[(2R)-2-methyl-4-[2-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[(2R)-2-methyl-4-[2-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 568.62 g/mol, XLogP of 4.84, 7 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-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 70978677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).