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

C28H26F3N5O2S — CID 129043270

IUPACN-[2-methyl-4-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
SMILESCc1cc(C(=O)N2CCN(Cc3cnccc3C(F)(F)F)CC2)ccc1NS(=O)c1cccc2cccnc12
InChIInChI=1S/C28H26F3N5O2S/c1-19-16-21(7-8-24(19)34-39(38)25-6-2-4-20-5-3-10-33-26(20)25)27(37)36-14-12-35(13-15-36)18-22-17-32-11-9-23(22)28(29,30)31/h2-11,16-17,34H,12-15,18H2,1H3
InChIKeyBRGFDFPGUJWSNU-UHFFFAOYSA-N
MW553.61 g/mol
LogP5.05
Rot. Bonds6

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

N-[2-methyl-4-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide (PubChem CID 129043270) has the molecular formula C28H26F3N5O2S and a molecular weight of 553.61 g/mol. Its IUPAC name is N-[2-methyl-4-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide.

Molecular Properties

Compound NameN-[2-methyl-4-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
PubChem CID129043270
Molecular FormulaC28H26F3N5O2S
Molecular Weight553.61 g/mol
Exact Mass553.18
IUPAC NameN-[2-methyl-4-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
SMILESCc1cc(C(=O)N2CCN(Cc3cnccc3C(F)(F)F)CC2)ccc1NS(=O)c1cccc2cccnc12
InChIInChI=1S/C28H26F3N5O2S/c1-19-16-21(7-8-24(19)34-39(38)25-6-2-4-20-5-3-10-33-26(20)25)27(37)36-14-12-35(13-15-36)18-22-17-32-11-9-23(22)28(29,30)31/h2-11,16-17,34H,12-15,18H2,1H3
InChIKeyBRGFDFPGUJWSNU-UHFFFAOYSA-N
XLogP5.05
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.61
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-methyl-4-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide with MolForge

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Related Compounds

N-[4-[4-(3-chloropyridine-4-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfinamide
CID 166664137
[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59635033
N-[2-(1,1-difluoroethyl)-4-[4-(2-methylpyridine-3-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
CID 121290882
N-[2-fluoro-4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
CID 170075085
(3,4-dimethylphenyl)-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129043284
[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59634824
pyridin-3-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 695033
1-[3-methyl-4-(sulfinoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine
CID 129042628
[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545226
[4-[(3-chloro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545315
N-[4-[4-[(3-butoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfinamide
CID 146253726
1-[4-(sulfinatoamino)-3-(trifluoromethoxy)benzoyl]-4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazine
CID 139375742

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide?
The IUPAC name of N-[2-methyl-4-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide (CID 129043270) is N-[2-methyl-4-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide.
What is the SMILES notation for N-[2-methyl-4-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide?
The canonical SMILES for N-[2-methyl-4-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide is Cc1cc(C(=O)N2CCN(Cc3cnccc3C(F)(F)F)CC2)ccc1NS(=O)c1cccc2cccnc12.
What is the InChIKey of N-[2-methyl-4-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide?
The InChIKey is BRGFDFPGUJWSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O2S/c1-19-16-21(7-8-24(19)34-39(38)25-6-2-4-20-5-3-10-33-26(20)25)27(37)36-14-12-35(13-15-36)18-22-17-32-11-9-23(22)28(29,30)31/h2-11,16-17,34H,12-15,18H2,1H3.
What are the key properties of N-[2-methyl-4-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide?
N-[2-methyl-4-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide has a molecular weight of 553.61 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide is sourced from PubChem (CID 129043270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).