1-carbamoyl-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-2,2,3-trimethylpiperidine-3-carboxylic acid

C24H29FN2O6S — CID 70019939

IUPAC1-carbamoyl-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-2,2,3-trimethylpiperidine-3-carboxylic acid
SMILESCc1cc(F)ccc1COc1ccc(S(=O)(=O)C2CCN(C(N)=O)C(C)(C)C2(C)C(=O)O)cc1
InChIInChI=1S/C24H29FN2O6S/c1-15-13-17(25)6-5-16(15)14-33-18-7-9-19(10-8-18)34(31,32)20-11-12-27(22(26)30)23(2,3)24(20,4)21(28)29/h5-10,13,20H,11-12,14H2,1-4H3,(H2,26,30)(H,28,29)
InChIKeyPWHMWRDZHGRUGC-UHFFFAOYSA-N
MW492.57 g/mol
LogP3.51
Rot. Bonds6

About 1-carbamoyl-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-2,2,3-trimethylpiperidine-3-carboxylic acid

1-carbamoyl-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-2,2,3-trimethylpiperidine-3-carboxylic acid (PubChem CID 70019939) has the molecular formula C24H29FN2O6S and a molecular weight of 492.57 g/mol. Its IUPAC name is 1-carbamoyl-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-2,2,3-trimethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-carbamoyl-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-2,2,3-trimethylpiperidine-3-carboxylic acid
PubChem CID70019939
Molecular FormulaC24H29FN2O6S
Molecular Weight492.57 g/mol
Exact Mass492.17
IUPAC Name1-carbamoyl-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-2,2,3-trimethylpiperidine-3-carboxylic acid
SMILESCc1cc(F)ccc1COc1ccc(S(=O)(=O)C2CCN(C(N)=O)C(C)(C)C2(C)C(=O)O)cc1
InChIInChI=1S/C24H29FN2O6S/c1-15-13-17(25)6-5-16(15)14-33-18-7-9-19(10-8-18)34(31,32)20-11-12-27(22(26)30)23(2,3)24(20,4)21(28)29/h5-10,13,20H,11-12,14H2,1-4H3,(H2,26,30)(H,28,29)
InChIKeyPWHMWRDZHGRUGC-UHFFFAOYSA-N
XLogP3.51
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-carbamoyl-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-2,2,3-trimethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-carbamoyl-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-2,2,3-trimethylpiperidine-3-carboxylic acid (CID 70019939) is 1-carbamoyl-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-2,2,3-trimethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-carbamoyl-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-2,2,3-trimethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-carbamoyl-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-2,2,3-trimethylpiperidine-3-carboxylic acid is Cc1cc(F)ccc1COc1ccc(S(=O)(=O)C2CCN(C(N)=O)C(C)(C)C2(C)C(=O)O)cc1.
What is the InChIKey of 1-carbamoyl-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-2,2,3-trimethylpiperidine-3-carboxylic acid?
The InChIKey is PWHMWRDZHGRUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O6S/c1-15-13-17(25)6-5-16(15)14-33-18-7-9-19(10-8-18)34(31,32)20-11-12-27(22(26)30)23(2,3)24(20,4)21(28)29/h5-10,13,20H,11-12,14H2,1-4H3,(H2,26,30)(H,28,29).
What are the key properties of 1-carbamoyl-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-2,2,3-trimethylpiperidine-3-carboxylic acid?
1-carbamoyl-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-2,2,3-trimethylpiperidine-3-carboxylic acid has a molecular weight of 492.57 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-2,2,3-trimethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 70019939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).