N-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C25H21ClF4N2O3S — CID 75299346

IUPACN-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(-c2ccc(C(F)(F)F)c(Cl)c2)c1)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H21ClF4N2O3S/c26-22-14-18(6-11-21(22)25(28,29)30)17-4-1-3-16(13-17)15-31-24(33)23-5-2-12-32(23)36(34,35)20-9-7-19(27)8-10-20/h1,3-4,6-11,13-14,23H,2,5,12,15H2,(H,31,33)
InChIKeyDEVHNODCPWRROS-UHFFFAOYSA-N
MW540.97 g/mol
LogP5.63
Rot. Bonds6

About N-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

N-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 75299346) has the molecular formula C25H21ClF4N2O3S and a molecular weight of 540.97 g/mol. Its IUPAC name is N-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID75299346
Molecular FormulaC25H21ClF4N2O3S
Molecular Weight540.97 g/mol
Exact Mass540.09
IUPAC NameN-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(-c2ccc(C(F)(F)F)c(Cl)c2)c1)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H21ClF4N2O3S/c26-22-14-18(6-11-21(22)25(28,29)30)17-4-1-3-16(13-17)15-31-24(33)23-5-2-12-32(23)36(34,35)20-9-7-19(27)8-10-20/h1,3-4,6-11,13-14,23H,2,5,12,15H2,(H,31,33)
InChIKeyDEVHNODCPWRROS-UHFFFAOYSA-N
XLogP5.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.97
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 75299346) is N-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cccc(-c2ccc(C(F)(F)F)c(Cl)c2)c1)C1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is DEVHNODCPWRROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF4N2O3S/c26-22-14-18(6-11-21(22)25(28,29)30)17-4-1-3-16(13-17)15-31-24(33)23-5-2-12-32(23)36(34,35)20-9-7-19(27)8-10-20/h1,3-4,6-11,13-14,23H,2,5,12,15H2,(H,31,33).
What are the key properties of N-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
N-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 540.97 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 75299346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).