[(2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-[4-(trifluoromethyl)phenyl]carbamic acid

C19H18Br2F3N3O4S — CID 68990134

IUPAC[(2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-[4-(trifluoromethyl)phenyl]carbamic acid
SMILESO=C(O)N(C[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18Br2F3N3O4S/c20-12-3-6-16(21)17(7-12)32(30,31)26-13-8-14(25-9-13)10-27(18(28)29)15-4-1-11(2-5-15)19(22,23)24/h1-7,13-14,25-26H,8-10H2,(H,28,29)/t13-,14-/m1/s1
InChIKeyQYUYXRBFJQIFAC-ZIAGYGMSSA-N
MW601.24 g/mol
LogP4.42
Rot. Bonds6

About [(2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-[4-(trifluoromethyl)phenyl]carbamic acid

[(2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-[4-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 68990134) has the molecular formula C19H18Br2F3N3O4S and a molecular weight of 601.24 g/mol. Its IUPAC name is [(2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-[4-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[(2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-[4-(trifluoromethyl)phenyl]carbamic acid
PubChem CID68990134
Molecular FormulaC19H18Br2F3N3O4S
Molecular Weight601.24 g/mol
Exact Mass598.93
IUPAC Name[(2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-[4-(trifluoromethyl)phenyl]carbamic acid
SMILESO=C(O)N(C[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18Br2F3N3O4S/c20-12-3-6-16(21)17(7-12)32(30,31)26-13-8-14(25-9-13)10-27(18(28)29)15-4-1-11(2-5-15)19(22,23)24/h1-7,13-14,25-26H,8-10H2,(H,28,29)/t13-,14-/m1/s1
InChIKeyQYUYXRBFJQIFAC-ZIAGYGMSSA-N
XLogP4.42
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.24
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-[4-(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of [(2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-[4-(trifluoromethyl)phenyl]carbamic acid (CID 68990134) is [(2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-[4-(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for [(2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-[4-(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for [(2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-[4-(trifluoromethyl)phenyl]carbamic acid is O=C(O)N(C[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-[4-(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is QYUYXRBFJQIFAC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H18Br2F3N3O4S/c20-12-3-6-16(21)17(7-12)32(30,31)26-13-8-14(25-9-13)10-27(18(28)29)15-4-1-11(2-5-15)19(22,23)24/h1-7,13-14,25-26H,8-10H2,(H,28,29)/t13-,14-/m1/s1.
What are the key properties of [(2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-[4-(trifluoromethyl)phenyl]carbamic acid?
[(2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-[4-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 601.24 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-[4-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 68990134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).