N-(3,4-difluorophenyl)-4-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-amine

C22H18F5N3O2S — CID 90405951

IUPACN-(3,4-difluorophenyl)-4-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-amine
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)N1CC(Nc2ccc(F)c(F)c2)C(c2ccccc2)C1
InChIInChI=1S/C22H18F5N3O2S/c23-18-8-6-15(10-19(18)24)29-20-13-30(12-17(20)14-4-2-1-3-5-14)33(31,32)16-7-9-21(28-11-16)22(25,26)27/h1-11,17,20,29H,12-13H2
InChIKeyQRVWUURXNVEANZ-UHFFFAOYSA-N
MW483.46 g/mol
LogP4.65
Rot. Bonds5

About N-(3,4-difluorophenyl)-4-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-amine

N-(3,4-difluorophenyl)-4-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-amine (PubChem CID 90405951) has the molecular formula C22H18F5N3O2S and a molecular weight of 483.46 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-amine
PubChem CID90405951
Molecular FormulaC22H18F5N3O2S
Molecular Weight483.46 g/mol
Exact Mass483.10
IUPAC NameN-(3,4-difluorophenyl)-4-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-amine
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)N1CC(Nc2ccc(F)c(F)c2)C(c2ccccc2)C1
InChIInChI=1S/C22H18F5N3O2S/c23-18-8-6-15(10-19(18)24)29-20-13-30(12-17(20)14-4-2-1-3-5-14)33(31,32)16-7-9-21(28-11-16)22(25,26)27/h1-11,17,20,29H,12-13H2
InChIKeyQRVWUURXNVEANZ-UHFFFAOYSA-N
XLogP4.65
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.46
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-amine?
The IUPAC name of N-(3,4-difluorophenyl)-4-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-amine (CID 90405951) is N-(3,4-difluorophenyl)-4-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-amine.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-amine?
The canonical SMILES for N-(3,4-difluorophenyl)-4-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-amine is O=S(=O)(c1ccc(C(F)(F)F)nc1)N1CC(Nc2ccc(F)c(F)c2)C(c2ccccc2)C1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-amine?
The InChIKey is QRVWUURXNVEANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N3O2S/c23-18-8-6-15(10-19(18)24)29-20-13-30(12-17(20)14-4-2-1-3-5-14)33(31,32)16-7-9-21(28-11-16)22(25,26)27/h1-11,17,20,29H,12-13H2.
What are the key properties of N-(3,4-difluorophenyl)-4-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-amine?
N-(3,4-difluorophenyl)-4-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-amine has a molecular weight of 483.46 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-amine is sourced from PubChem (CID 90405951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).