4-[(4-chloro-2-fluorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-fluoropiperidine

C17H20ClF2N3O2S — CID 72550891

IUPAC4-[(4-chloro-2-fluorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-fluoropiperidine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(F)(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C17H20ClF2N3O2S/c1-11-16(12(2)22-21-11)26(24,25)23-7-5-17(20,6-8-23)10-13-3-4-14(18)9-15(13)19/h3-4,9H,5-8,10H2,1-2H3,(H,21,22)
InChIKeyRXIULEDXXPGKEE-UHFFFAOYSA-N
MW403.88 g/mol
LogP3.55
Rot. Bonds4

About 4-[(4-chloro-2-fluorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-fluoropiperidine

4-[(4-chloro-2-fluorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-fluoropiperidine (PubChem CID 72550891) has the molecular formula C17H20ClF2N3O2S and a molecular weight of 403.88 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-fluoropiperidine.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-fluoropiperidine
PubChem CID72550891
Molecular FormulaC17H20ClF2N3O2S
Molecular Weight403.88 g/mol
Exact Mass403.09
IUPAC Name4-[(4-chloro-2-fluorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-fluoropiperidine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(F)(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C17H20ClF2N3O2S/c1-11-16(12(2)22-21-11)26(24,25)23-7-5-17(20,6-8-23)10-13-3-4-14(18)9-15(13)19/h3-4,9H,5-8,10H2,1-2H3,(H,21,22)
InChIKeyRXIULEDXXPGKEE-UHFFFAOYSA-N
XLogP3.55
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.88
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-fluoropiperidine?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-fluoropiperidine (CID 72550891) is 4-[(4-chloro-2-fluorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-fluoropiperidine.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-fluoropiperidine?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-fluoropiperidine is Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(F)(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-fluoropiperidine?
The InChIKey is RXIULEDXXPGKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF2N3O2S/c1-11-16(12(2)22-21-11)26(24,25)23-7-5-17(20,6-8-23)10-13-3-4-14(18)9-15(13)19/h3-4,9H,5-8,10H2,1-2H3,(H,21,22).
What are the key properties of 4-[(4-chloro-2-fluorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-fluoropiperidine?
4-[(4-chloro-2-fluorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-fluoropiperidine has a molecular weight of 403.88 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-fluorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-fluoropiperidine is sourced from PubChem (CID 72550891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).