N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

C22H21ClF4N4O2S — CID 90405242

IUPACN-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2CC(NCc3ccc(C(F)(F)F)cc3Cl)C(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H21ClF4N4O2S/c1-30-12-21(29-13-30)34(32,33)31-10-18(14-3-6-17(24)7-4-14)20(11-31)28-9-15-2-5-16(8-19(15)23)22(25,26)27/h2-8,12-13,18,20,28H,9-11H2,1H3
InChIKeyYVZLVQWRIZHLDX-UHFFFAOYSA-N
MW516.95 g/mol
LogP4.18
Rot. Bonds6

About N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90405242) has the molecular formula C22H21ClF4N4O2S and a molecular weight of 516.95 g/mol. Its IUPAC name is N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID90405242
Molecular FormulaC22H21ClF4N4O2S
Molecular Weight516.95 g/mol
Exact Mass516.10
IUPAC NameN-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2CC(NCc3ccc(C(F)(F)F)cc3Cl)C(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H21ClF4N4O2S/c1-30-12-21(29-13-30)34(32,33)31-10-18(14-3-6-17(24)7-4-14)20(11-31)28-9-15-2-5-16(8-19(15)23)22(25,26)27/h2-8,12-13,18,20,28H,9-11H2,1H3
InChIKeyYVZLVQWRIZHLDX-UHFFFAOYSA-N
XLogP4.18
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.95
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90405242) is N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2CC(NCc3ccc(C(F)(F)F)cc3Cl)C(c3ccc(F)cc3)C2)c1.
What is the InChIKey of N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is YVZLVQWRIZHLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF4N4O2S/c1-30-12-21(29-13-30)34(32,33)31-10-18(14-3-6-17(24)7-4-14)20(11-31)28-9-15-2-5-16(8-19(15)23)22(25,26)27/h2-8,12-13,18,20,28H,9-11H2,1H3.
What are the key properties of N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 516.95 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90405242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).