N-[1-(4-aminosulfanyl-2-fluoro-5-methylphenyl)ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)quinoline-6-carboxamide

C25H26F4N4OS — CID 143579750

IUPACN-[1-(4-aminosulfanyl-2-fluoro-5-methylphenyl)ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)quinoline-6-carboxamide
SMILESCc1cc(C(C)NC(=O)c2ccc3nc(C(F)(F)F)cc(N4CCCCC4)c3c2)c(F)cc1SN
InChIInChI=1S/C25H26F4N4OS/c1-14-10-17(19(26)12-22(14)35-30)15(2)31-24(34)16-6-7-20-18(11-16)21(33-8-4-3-5-9-33)13-23(32-20)25(27,28)29/h6-7,10-13,15H,3-5,8-9,30H2,1-2H3,(H,31,34)
InChIKeyOTLUVVUVZPTVON-UHFFFAOYSA-N
MW506.57 g/mol
LogP6.15
Rot. Bonds5

About N-[1-(4-aminosulfanyl-2-fluoro-5-methylphenyl)ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)quinoline-6-carboxamide

N-[1-(4-aminosulfanyl-2-fluoro-5-methylphenyl)ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)quinoline-6-carboxamide (PubChem CID 143579750) has the molecular formula C25H26F4N4OS and a molecular weight of 506.57 g/mol. Its IUPAC name is N-[1-(4-aminosulfanyl-2-fluoro-5-methylphenyl)ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[1-(4-aminosulfanyl-2-fluoro-5-methylphenyl)ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)quinoline-6-carboxamide
PubChem CID143579750
Molecular FormulaC25H26F4N4OS
Molecular Weight506.57 g/mol
Exact Mass506.18
IUPAC NameN-[1-(4-aminosulfanyl-2-fluoro-5-methylphenyl)ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)quinoline-6-carboxamide
SMILESCc1cc(C(C)NC(=O)c2ccc3nc(C(F)(F)F)cc(N4CCCCC4)c3c2)c(F)cc1SN
InChIInChI=1S/C25H26F4N4OS/c1-14-10-17(19(26)12-22(14)35-30)15(2)31-24(34)16-6-7-20-18(11-16)21(33-8-4-3-5-9-33)13-23(32-20)25(27,28)29/h6-7,10-13,15H,3-5,8-9,30H2,1-2H3,(H,31,34)
InChIKeyOTLUVVUVZPTVON-UHFFFAOYSA-N
XLogP6.15
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinoline-6-carboxamide
CID 25008134
2-methyl-4-piperidin-1-ylquinoline-6-carboxylic acid
CID 7137984
N-[(1S)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]-2-iodoethyl]-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide
CID 89318309
ethyl 4-[6-[1-[4-(ethylsulfonylamino)-2-fluoro-5-methylphenyl]ethylcarbamoyl]-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 69091041
N-[[2-fluoro-5-methyl-4-(methylsulfanylamino)phenyl]methyl]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide
CID 89318323
N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;4-(4-benzylpiperidin-1-yl)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinazoline-6-carboxamide;1-[4-(4-benzylpiperidin-1-yl)-2-(trifluoromethyl)quinazolin-6-yl]ethanone
CID 158699890
N-[(1R)-1-(4-amino-2-fluoro-5-methylphenyl)ethyl]-2-(1-methylcyclopropyl)quinoline-6-carboxamide
CID 143579748
N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(3-hydroxypropylamino)-2-(trifluoromethyl)quinazoline-6-carboxamide
CID 67105702
N-[(1R)-1-[5-ethenyl-2-fluoro-4-(methanesulfinamido)phenyl]ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)quinazoline-6-carboxamide
CID 143579739
N-(1-phenylethyl)-4-piperidin-1-ylquinazoline-6-carboxamide
CID 71842432
N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-morpholin-4-ylquinoline-6-carboxamide
CID 66977995
2-amino-N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyridine-4-carboxamide
CID 45170794

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminosulfanyl-2-fluoro-5-methylphenyl)ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)quinoline-6-carboxamide?
The IUPAC name of N-[1-(4-aminosulfanyl-2-fluoro-5-methylphenyl)ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)quinoline-6-carboxamide (CID 143579750) is N-[1-(4-aminosulfanyl-2-fluoro-5-methylphenyl)ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)quinoline-6-carboxamide.
What is the SMILES notation for N-[1-(4-aminosulfanyl-2-fluoro-5-methylphenyl)ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)quinoline-6-carboxamide?
The canonical SMILES for N-[1-(4-aminosulfanyl-2-fluoro-5-methylphenyl)ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)quinoline-6-carboxamide is Cc1cc(C(C)NC(=O)c2ccc3nc(C(F)(F)F)cc(N4CCCCC4)c3c2)c(F)cc1SN.
What is the InChIKey of N-[1-(4-aminosulfanyl-2-fluoro-5-methylphenyl)ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)quinoline-6-carboxamide?
The InChIKey is OTLUVVUVZPTVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N4OS/c1-14-10-17(19(26)12-22(14)35-30)15(2)31-24(34)16-6-7-20-18(11-16)21(33-8-4-3-5-9-33)13-23(32-20)25(27,28)29/h6-7,10-13,15H,3-5,8-9,30H2,1-2H3,(H,31,34).
What are the key properties of N-[1-(4-aminosulfanyl-2-fluoro-5-methylphenyl)ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)quinoline-6-carboxamide?
N-[1-(4-aminosulfanyl-2-fluoro-5-methylphenyl)ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)quinoline-6-carboxamide has a molecular weight of 506.57 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminosulfanyl-2-fluoro-5-methylphenyl)ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)quinoline-6-carboxamide is sourced from PubChem (CID 143579750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).