(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide

C23H22F4N4O4S — CID 90405216

IUPAC(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](C(=O)NCc3cccc(OC(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C23H22F4N4O4S/c1-30-13-21(29-14-30)36(33,34)31-11-19(16-5-7-17(24)8-6-16)20(12-31)22(32)28-10-15-3-2-4-18(9-15)35-23(25,26)27/h2-9,13-14,19-20H,10-12H2,1H3,(H,28,32)/t19-,20+/m0/s1
InChIKeyCFXDOKAQAGHJQK-VQTJNVASSA-N
MW526.51 g/mol
LogP3.18
Rot. Bonds7

About (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide

(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 90405216) has the molecular formula C23H22F4N4O4S and a molecular weight of 526.51 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID90405216
Molecular FormulaC23H22F4N4O4S
Molecular Weight526.51 g/mol
Exact Mass526.13
IUPAC Name(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](C(=O)NCc3cccc(OC(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C23H22F4N4O4S/c1-30-13-21(29-14-30)36(33,34)31-11-19(16-5-7-17(24)8-6-16)20(12-31)22(32)28-10-15-3-2-4-18(9-15)35-23(25,26)27/h2-9,13-14,19-20H,10-12H2,1H3,(H,28,32)/t19-,20+/m0/s1
InChIKeyCFXDOKAQAGHJQK-VQTJNVASSA-N
XLogP3.18
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide (CID 90405216) is (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide is Cn1cnc(S(=O)(=O)N2C[C@@H](C(=O)NCc3cccc(OC(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is CFXDOKAQAGHJQK-VQTJNVASSA-N. The full InChI is InChI=1S/C23H22F4N4O4S/c1-30-13-21(29-14-30)36(33,34)31-11-19(16-5-7-17(24)8-6-16)20(12-31)22(32)28-10-15-3-2-4-18(9-15)35-23(25,26)27/h2-9,13-14,19-20H,10-12H2,1H3,(H,28,32)/t19-,20+/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide?
(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 526.51 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 90405216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).