N-[4-[1-(3-fluoro-4-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]quinoline-6-carboxamide

C29H26FN3O4S — CID 171678356

IUPACN-[4-[1-(3-fluoro-4-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]quinoline-6-carboxamide
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccc(NC(=O)c4ccc5ncccc5c4)cc3)CC2)cc1F
InChIInChI=1S/C29H26FN3O4S/c1-38(36,37)27-11-7-23(18-25(27)30)29(35)33-15-12-20(13-16-33)19-4-8-24(9-5-19)32-28(34)22-6-10-26-21(17-22)3-2-14-31-26/h2-11,14,17-18,20H,12-13,15-16H2,1H3,(H,32,34)
InChIKeyNEPYRSWZAWXERD-UHFFFAOYSA-N
MW531.61 g/mol
LogP5.05
Rot. Bonds5

About N-[4-[1-(3-fluoro-4-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]quinoline-6-carboxamide

N-[4-[1-(3-fluoro-4-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]quinoline-6-carboxamide (PubChem CID 171678356) has the molecular formula C29H26FN3O4S and a molecular weight of 531.61 g/mol. Its IUPAC name is N-[4-[1-(3-fluoro-4-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(3-fluoro-4-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]quinoline-6-carboxamide
PubChem CID171678356
Molecular FormulaC29H26FN3O4S
Molecular Weight531.61 g/mol
Exact Mass531.16
IUPAC NameN-[4-[1-(3-fluoro-4-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]quinoline-6-carboxamide
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccc(NC(=O)c4ccc5ncccc5c4)cc3)CC2)cc1F
InChIInChI=1S/C29H26FN3O4S/c1-38(36,37)27-11-7-23(18-25(27)30)29(35)33-15-12-20(13-16-33)19-4-8-24(9-5-19)32-28(34)22-6-10-26-21(17-22)3-2-14-31-26/h2-11,14,17-18,20H,12-13,15-16H2,1H3,(H,32,34)
InChIKeyNEPYRSWZAWXERD-UHFFFAOYSA-N
XLogP5.05
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[1-(3-fluoro-4-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]-1H-indole-7-carboxamide
CID 171681802
N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 171683860
N-[4-[1-[4-(cyclopropylmethoxy)benzoyl]piperidin-4-yl]phenyl]-3-methylsulfonylbenzamide
CID 171685436
ethyl 4-[[4-[1-(quinazoline-6-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate
CID 171684166
[4-(1-bromoethyl)piperidin-1-yl]-quinolin-6-ylmethanone
CID 106839347
[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-quinolin-6-ylmethanone
CID 42292653
N-(3-bromo-4-fluorophenyl)quinoline-6-carboxamide
CID 115661425
N-(4-iodophenyl)quinoline-6-carboxamide
CID 60723213
N-pyridin-4-ylquinoline-6-carboxamide
CID 53313330
3-fluoro-4-methoxy-N-quinolin-6-ylbenzamide
CID 78878548
[6-chloro-4-(quinolin-6-ylamino)-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412572
5-bromo-2-methyl-3-nitro-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]benzamide
CID 171681316

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3-fluoro-4-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]quinoline-6-carboxamide?
The IUPAC name of N-[4-[1-(3-fluoro-4-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]quinoline-6-carboxamide (CID 171678356) is N-[4-[1-(3-fluoro-4-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]quinoline-6-carboxamide.
What is the SMILES notation for N-[4-[1-(3-fluoro-4-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]quinoline-6-carboxamide?
The canonical SMILES for N-[4-[1-(3-fluoro-4-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]quinoline-6-carboxamide is CS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccc(NC(=O)c4ccc5ncccc5c4)cc3)CC2)cc1F.
What is the InChIKey of N-[4-[1-(3-fluoro-4-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]quinoline-6-carboxamide?
The InChIKey is NEPYRSWZAWXERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O4S/c1-38(36,37)27-11-7-23(18-25(27)30)29(35)33-15-12-20(13-16-33)19-4-8-24(9-5-19)32-28(34)22-6-10-26-21(17-22)3-2-14-31-26/h2-11,14,17-18,20H,12-13,15-16H2,1H3,(H,32,34).
What are the key properties of N-[4-[1-(3-fluoro-4-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]quinoline-6-carboxamide?
N-[4-[1-(3-fluoro-4-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]quinoline-6-carboxamide has a molecular weight of 531.61 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(3-fluoro-4-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]quinoline-6-carboxamide is sourced from PubChem (CID 171678356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).