4-[(3S)-3-methyl-4-(8-methylquinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;(8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

C45H42F3N7O6S2 — CID 90450337

IUPAC4-[(3S)-3-methyl-4-(8-methylquinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;(8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)C[C@@H]2C)ccc2cccnc12.Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc2cccnc12
InChIInChI=1S/C23H22N4O3S.C22H20F3N3O3S/c1-16-15-26(31(29,30)20-8-5-18(14-24)6-9-20)12-13-27(16)23(28)21-10-7-19-4-3-11-25-22(19)17(21)2;1-15-19(9-4-16-3-2-10-26-20(15)16)21(29)27-11-13-28(14-12-27)32(30,31)18-7-5-17(6-8-18)22(23,24)25/h3-11,16H,12-13,15H2,1-2H3;2-10H,11-14H2,1H3/t16-;/m0./s1
InChIKeySDOUXQRSUUKQSH-NTISSMGPSA-N
MW898.00 g/mol
LogP6.66
Rot. Bonds6

About 4-[(3S)-3-methyl-4-(8-methylquinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;(8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

4-[(3S)-3-methyl-4-(8-methylquinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;(8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 90450337) has the molecular formula C45H42F3N7O6S2 and a molecular weight of 898.00 g/mol. Its IUPAC name is 4-[(3S)-3-methyl-4-(8-methylquinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;(8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name4-[(3S)-3-methyl-4-(8-methylquinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;(8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID90450337
Molecular FormulaC45H42F3N7O6S2
Molecular Weight898.00 g/mol
Exact Mass897.26
IUPAC Name4-[(3S)-3-methyl-4-(8-methylquinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;(8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)C[C@@H]2C)ccc2cccnc12.Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc2cccnc12
InChIInChI=1S/C23H22N4O3S.C22H20F3N3O3S/c1-16-15-26(31(29,30)20-8-5-18(14-24)6-9-20)12-13-27(16)23(28)21-10-7-19-4-3-11-25-22(19)17(21)2;1-15-19(9-4-16-3-2-10-26-20(15)16)21(29)27-11-13-28(14-12-27)32(30,31)18-7-5-17(6-8-18)22(23,24)25/h3-11,16H,12-13,15H2,1-2H3;2-10H,11-14H2,1H3/t16-;/m0./s1
InChIKeySDOUXQRSUUKQSH-NTISSMGPSA-N
XLogP6.66
TPSA164.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.00
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[(3S)-3-methyl-4-(8-methylquinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;(8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-methyl-4-(8-methylquinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;(8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of 4-[(3S)-3-methyl-4-(8-methylquinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;(8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 90450337) is 4-[(3S)-3-methyl-4-(8-methylquinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;(8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for 4-[(3S)-3-methyl-4-(8-methylquinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;(8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for 4-[(3S)-3-methyl-4-(8-methylquinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;(8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)C[C@@H]2C)ccc2cccnc12.Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc2cccnc12.
What is the InChIKey of 4-[(3S)-3-methyl-4-(8-methylquinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;(8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is SDOUXQRSUUKQSH-NTISSMGPSA-N. The full InChI is InChI=1S/C23H22N4O3S.C22H20F3N3O3S/c1-16-15-26(31(29,30)20-8-5-18(14-24)6-9-20)12-13-27(16)23(28)21-10-7-19-4-3-11-25-22(19)17(21)2;1-15-19(9-4-16-3-2-10-26-20(15)16)21(29)27-11-13-28(14-12-27)32(30,31)18-7-5-17(6-8-18)22(23,24)25/h3-11,16H,12-13,15H2,1-2H3;2-10H,11-14H2,1H3/t16-;/m0./s1.
What are the key properties of 4-[(3S)-3-methyl-4-(8-methylquinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;(8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
4-[(3S)-3-methyl-4-(8-methylquinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;(8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 898.00 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-methyl-4-(8-methylquinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;(8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 90450337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).