N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide

C22H22ClFN4O3S — CID 90405566

IUPACN-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
SMILESCn1cnc(S(=O)(=O)N2CC(C(=O)NCc3ccc(Cl)cc3)C(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H22ClFN4O3S/c1-27-13-21(26-14-27)32(30,31)28-11-19(16-4-8-18(24)9-5-16)20(12-28)22(29)25-10-15-2-6-17(23)7-3-15/h2-9,13-14,19-20H,10-12H2,1H3,(H,25,29)
InChIKeyRLVRZXBVLBVQHV-UHFFFAOYSA-N
MW476.96 g/mol
LogP2.93
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide

N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide (PubChem CID 90405566) has the molecular formula C22H22ClFN4O3S and a molecular weight of 476.96 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
PubChem CID90405566
Molecular FormulaC22H22ClFN4O3S
Molecular Weight476.96 g/mol
Exact Mass476.11
IUPAC NameN-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
SMILESCn1cnc(S(=O)(=O)N2CC(C(=O)NCc3ccc(Cl)cc3)C(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H22ClFN4O3S/c1-27-13-21(26-14-27)32(30,31)28-11-19(16-4-8-18(24)9-5-16)20(12-28)22(29)25-10-15-2-6-17(23)7-3-15/h2-9,13-14,19-20H,10-12H2,1H3,(H,25,29)
InChIKeyRLVRZXBVLBVQHV-UHFFFAOYSA-N
XLogP2.93
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide (CID 90405566) is N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide is Cn1cnc(S(=O)(=O)N2CC(C(=O)NCc3ccc(Cl)cc3)C(c3ccc(F)cc3)C2)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
The InChIKey is RLVRZXBVLBVQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3S/c1-27-13-21(26-14-27)32(30,31)28-11-19(16-4-8-18(24)9-5-16)20(12-28)22(29)25-10-15-2-6-17(23)7-3-15/h2-9,13-14,19-20H,10-12H2,1H3,(H,25,29).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide has a molecular weight of 476.96 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 90405566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).