4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide

C28H29F4N5O3S — CID 58215172

IUPAC4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide
SMILESC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)n3)cc2)CC1)N1CCCc2cc(F)ccc21
InChIInChI=1S/C28H29F4N5O3S/c1-19(37-13-3-4-20-18-21(29)7-12-24(20)37)27(38)36-16-14-35(15-17-36)22-8-10-23(11-9-22)41(39,40)34-26-6-2-5-25(33-26)28(30,31)32/h2,5-12,18-19H,3-4,13-17H2,1H3,(H,33,34)/t19-/m0/s1
InChIKeyOBWJUMUSIXDTCE-IBGZPJMESA-N
MW591.63 g/mol
LogP4.53
Rot. Bonds6

About 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide

4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide (PubChem CID 58215172) has the molecular formula C28H29F4N5O3S and a molecular weight of 591.63 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide
PubChem CID58215172
Molecular FormulaC28H29F4N5O3S
Molecular Weight591.63 g/mol
Exact Mass591.19
IUPAC Name4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide
SMILESC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)n3)cc2)CC1)N1CCCc2cc(F)ccc21
InChIInChI=1S/C28H29F4N5O3S/c1-19(37-13-3-4-20-18-21(29)7-12-24(20)37)27(38)36-16-14-35(15-17-36)22-8-10-23(11-9-22)41(39,40)34-26-6-2-5-25(33-26)28(30,31)32/h2,5-12,18-19H,3-4,13-17H2,1H3,(H,33,34)/t19-/m0/s1
InChIKeyOBWJUMUSIXDTCE-IBGZPJMESA-N
XLogP4.53
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.63
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide (CID 58215172) is 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide is C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)n3)cc2)CC1)N1CCCc2cc(F)ccc21.
What is the InChIKey of 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide?
The InChIKey is OBWJUMUSIXDTCE-IBGZPJMESA-N. The full InChI is InChI=1S/C28H29F4N5O3S/c1-19(37-13-3-4-20-18-21(29)7-12-24(20)37)27(38)36-16-14-35(15-17-36)22-8-10-23(11-9-22)41(39,40)34-26-6-2-5-25(33-26)28(30,31)32/h2,5-12,18-19H,3-4,13-17H2,1H3,(H,33,34)/t19-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide?
4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide has a molecular weight of 591.63 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 58215172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).