4-[(4-chloro-2-methoxyphenyl)methyl]-4-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine

C19H25ClFN3O3S — CID 72547672

IUPAC4-[(4-chloro-2-methoxyphenyl)methyl]-4-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCOc1cc(Cl)ccc1CC1(F)CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1
InChIInChI=1S/C19H25ClFN3O3S/c1-13-18(14(2)23(3)22-13)28(25,26)24-9-7-19(21,8-10-24)12-15-5-6-16(20)11-17(15)27-4/h5-6,11H,7-10,12H2,1-4H3
InChIKeyBYDVQJXWMGECPM-UHFFFAOYSA-N
MW429.95 g/mol
LogP3.43
Rot. Bonds5

About 4-[(4-chloro-2-methoxyphenyl)methyl]-4-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine

4-[(4-chloro-2-methoxyphenyl)methyl]-4-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (PubChem CID 72547672) has the molecular formula C19H25ClFN3O3S and a molecular weight of 429.95 g/mol. Its IUPAC name is 4-[(4-chloro-2-methoxyphenyl)methyl]-4-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-[(4-chloro-2-methoxyphenyl)methyl]-4-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
PubChem CID72547672
Molecular FormulaC19H25ClFN3O3S
Molecular Weight429.95 g/mol
Exact Mass429.13
IUPAC Name4-[(4-chloro-2-methoxyphenyl)methyl]-4-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCOc1cc(Cl)ccc1CC1(F)CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1
InChIInChI=1S/C19H25ClFN3O3S/c1-13-18(14(2)23(3)22-13)28(25,26)24-9-7-19(21,8-10-24)12-15-5-6-16(20)11-17(15)27-4/h5-6,11H,7-10,12H2,1-4H3
InChIKeyBYDVQJXWMGECPM-UHFFFAOYSA-N
XLogP3.43
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-methoxyphenyl)methyl]-4-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The IUPAC name of 4-[(4-chloro-2-methoxyphenyl)methyl]-4-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (CID 72547672) is 4-[(4-chloro-2-methoxyphenyl)methyl]-4-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 4-[(4-chloro-2-methoxyphenyl)methyl]-4-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 4-[(4-chloro-2-methoxyphenyl)methyl]-4-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is COc1cc(Cl)ccc1CC1(F)CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1.
What is the InChIKey of 4-[(4-chloro-2-methoxyphenyl)methyl]-4-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The InChIKey is BYDVQJXWMGECPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFN3O3S/c1-13-18(14(2)23(3)22-13)28(25,26)24-9-7-19(21,8-10-24)12-15-5-6-16(20)11-17(15)27-4/h5-6,11H,7-10,12H2,1-4H3.
What are the key properties of 4-[(4-chloro-2-methoxyphenyl)methyl]-4-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
4-[(4-chloro-2-methoxyphenyl)methyl]-4-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine has a molecular weight of 429.95 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-methoxyphenyl)methyl]-4-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 72547672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).