1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]urea

C21H17Br2F6N5O3S — CID 25196916

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]urea
SMILESN#CN1C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C[C@@H]1CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H17Br2F6N5O3S/c22-13-1-2-17(23)18(6-13)38(36,37)33-15-7-16(34(9-15)10-30)8-31-19(35)32-14-4-11(20(24,25)26)3-12(5-14)21(27,28)29/h1-6,15-16,33H,7-9H2,(H2,31,32,35)/t15-,16-/m1/s1
InChIKeyWTAAQBAMAJPBLJ-HZPDHXFCSA-N
MW693.26 g/mol
LogP5.27
Rot. Bonds6

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]urea (PubChem CID 25196916) has the molecular formula C21H17Br2F6N5O3S and a molecular weight of 693.26 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]urea
PubChem CID25196916
Molecular FormulaC21H17Br2F6N5O3S
Molecular Weight693.26 g/mol
Exact Mass690.93
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]urea
SMILESN#CN1C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C[C@@H]1CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H17Br2F6N5O3S/c22-13-1-2-17(23)18(6-13)38(36,37)33-15-7-16(34(9-15)10-30)8-31-19(35)32-14-4-11(20(24,25)26)3-12(5-14)21(27,28)29/h1-6,15-16,33H,7-9H2,(H2,31,32,35)/t15-,16-/m1/s1
InChIKeyWTAAQBAMAJPBLJ-HZPDHXFCSA-N
XLogP5.27
TPSA114.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.26
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]urea (CID 25196916) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]urea is N#CN1C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C[C@@H]1CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]urea?
The InChIKey is WTAAQBAMAJPBLJ-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H17Br2F6N5O3S/c22-13-1-2-17(23)18(6-13)38(36,37)33-15-7-16(34(9-15)10-30)8-31-19(35)32-14-4-11(20(24,25)26)3-12(5-14)21(27,28)29/h1-6,15-16,33H,7-9H2,(H2,31,32,35)/t15-,16-/m1/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]urea has a molecular weight of 693.26 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]urea is sourced from PubChem (CID 25196916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).