1-fluoro-4-methylbenzene;1-[(4-fluorophenyl)methylsulfonyl]-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide

C28H32F2N4O4S — CID 169192486

IUPAC1-fluoro-4-methylbenzene;1-[(4-fluorophenyl)methylsulfonyl]-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide
SMILESCc1ccc(F)cc1.O=C(CNC(=O)C1CCCCN1S(=O)(=O)Cc1ccc(F)cc1)NCc1cccnc1
InChIInChI=1S/C21H25FN4O4S.C7H7F/c22-18-8-6-16(7-9-18)15-31(29,30)26-11-2-1-5-19(26)21(28)25-14-20(27)24-13-17-4-3-10-23-12-17;1-6-2-4-7(8)5-3-6/h3-4,6-10,12,19H,1-2,5,11,13-15H2,(H,24,27)(H,25,28);2-5H,1H3
InChIKeyRQRCOWAWIFBWMK-UHFFFAOYSA-N
MW558.65 g/mol
LogP3.47
Rot. Bonds8

About 1-fluoro-4-methylbenzene;1-[(4-fluorophenyl)methylsulfonyl]-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide

1-fluoro-4-methylbenzene;1-[(4-fluorophenyl)methylsulfonyl]-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide (PubChem CID 169192486) has the molecular formula C28H32F2N4O4S and a molecular weight of 558.65 g/mol. Its IUPAC name is 1-fluoro-4-methylbenzene;1-[(4-fluorophenyl)methylsulfonyl]-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-fluoro-4-methylbenzene;1-[(4-fluorophenyl)methylsulfonyl]-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide
PubChem CID169192486
Molecular FormulaC28H32F2N4O4S
Molecular Weight558.65 g/mol
Exact Mass558.21
IUPAC Name1-fluoro-4-methylbenzene;1-[(4-fluorophenyl)methylsulfonyl]-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide
SMILESCc1ccc(F)cc1.O=C(CNC(=O)C1CCCCN1S(=O)(=O)Cc1ccc(F)cc1)NCc1cccnc1
InChIInChI=1S/C21H25FN4O4S.C7H7F/c22-18-8-6-16(7-9-18)15-31(29,30)26-11-2-1-5-19(26)21(28)25-14-20(27)24-13-17-4-3-10-23-12-17;1-6-2-4-7(8)5-3-6/h3-4,6-10,12,19H,1-2,5,11,13-15H2,(H,24,27)(H,25,28);2-5H,1H3
InChIKeyRQRCOWAWIFBWMK-UHFFFAOYSA-N
XLogP3.47
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.65
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-methylbenzene;1-[(4-fluorophenyl)methylsulfonyl]-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide?
The IUPAC name of 1-fluoro-4-methylbenzene;1-[(4-fluorophenyl)methylsulfonyl]-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide (CID 169192486) is 1-fluoro-4-methylbenzene;1-[(4-fluorophenyl)methylsulfonyl]-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide.
What is the SMILES notation for 1-fluoro-4-methylbenzene;1-[(4-fluorophenyl)methylsulfonyl]-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide?
The canonical SMILES for 1-fluoro-4-methylbenzene;1-[(4-fluorophenyl)methylsulfonyl]-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide is Cc1ccc(F)cc1.O=C(CNC(=O)C1CCCCN1S(=O)(=O)Cc1ccc(F)cc1)NCc1cccnc1.
What is the InChIKey of 1-fluoro-4-methylbenzene;1-[(4-fluorophenyl)methylsulfonyl]-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide?
The InChIKey is RQRCOWAWIFBWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O4S.C7H7F/c22-18-8-6-16(7-9-18)15-31(29,30)26-11-2-1-5-19(26)21(28)25-14-20(27)24-13-17-4-3-10-23-12-17;1-6-2-4-7(8)5-3-6/h3-4,6-10,12,19H,1-2,5,11,13-15H2,(H,24,27)(H,25,28);2-5H,1H3.
What are the key properties of 1-fluoro-4-methylbenzene;1-[(4-fluorophenyl)methylsulfonyl]-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide?
1-fluoro-4-methylbenzene;1-[(4-fluorophenyl)methylsulfonyl]-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide has a molecular weight of 558.65 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-methylbenzene;1-[(4-fluorophenyl)methylsulfonyl]-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 169192486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).