N-(3,4-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine

C21H19F5N4O2S — CID 90406931

IUPACN-(3,4-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cc(S(=O)(=O)N2CC(Nc3ccc(F)c(F)c3)C(c3ccccc3)C2)c(C(F)(F)F)n1
InChIInChI=1S/C21H19F5N4O2S/c1-29-12-19(20(28-29)21(24,25)26)33(31,32)30-10-15(13-5-3-2-4-6-13)18(11-30)27-14-7-8-16(22)17(23)9-14/h2-9,12,15,18,27H,10-11H2,1H3
InChIKeyMEOCZQVOIJUFOF-UHFFFAOYSA-N
MW486.47 g/mol
LogP3.99
Rot. Bonds5

About N-(3,4-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine

N-(3,4-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 90406931) has the molecular formula C21H19F5N4O2S and a molecular weight of 486.47 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID90406931
Molecular FormulaC21H19F5N4O2S
Molecular Weight486.47 g/mol
Exact Mass486.11
IUPAC NameN-(3,4-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cc(S(=O)(=O)N2CC(Nc3ccc(F)c(F)c3)C(c3ccccc3)C2)c(C(F)(F)F)n1
InChIInChI=1S/C21H19F5N4O2S/c1-29-12-19(20(28-29)21(24,25)26)33(31,32)30-10-15(13-5-3-2-4-6-13)18(11-30)27-14-7-8-16(22)17(23)9-14/h2-9,12,15,18,27H,10-11H2,1H3
InChIKeyMEOCZQVOIJUFOF-UHFFFAOYSA-N
XLogP3.99
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of N-(3,4-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine (CID 90406931) is N-(3,4-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for N-(3,4-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for N-(3,4-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine is Cn1cc(S(=O)(=O)N2CC(Nc3ccc(F)c(F)c3)C(c3ccccc3)C2)c(C(F)(F)F)n1.
What is the InChIKey of N-(3,4-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is MEOCZQVOIJUFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N4O2S/c1-29-12-19(20(28-29)21(24,25)26)33(31,32)30-10-15(13-5-3-2-4-6-13)18(11-30)27-14-7-8-16(22)17(23)9-14/h2-9,12,15,18,27H,10-11H2,1H3.
What are the key properties of N-(3,4-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine?
N-(3,4-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine has a molecular weight of 486.47 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90406931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).