(3R,4S)-4-(4-bromophenyl)-N-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C19H17BrClF3N2O — CID 71482115

IUPAC(3R,4S)-4-(4-bromophenyl)-N-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)[C@H]1CN(CC(F)(F)F)C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C19H17BrClF3N2O/c20-13-3-1-12(2-4-13)16-9-26(11-19(22,23)24)10-17(16)18(27)25-15-7-5-14(21)6-8-15/h1-8,16-17H,9-11H2,(H,25,27)/t16-,17+/m1/s1
InChIKeyJKTPYLXIRKWJIV-SJORKVTESA-N
MW461.71 g/mol
LogP5.32
Rot. Bonds4

About (3R,4S)-4-(4-bromophenyl)-N-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

(3R,4S)-4-(4-bromophenyl)-N-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 71482115) has the molecular formula C19H17BrClF3N2O and a molecular weight of 461.71 g/mol. Its IUPAC name is (3R,4S)-4-(4-bromophenyl)-N-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(4-bromophenyl)-N-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID71482115
Molecular FormulaC19H17BrClF3N2O
Molecular Weight461.71 g/mol
Exact Mass460.02
IUPAC Name(3R,4S)-4-(4-bromophenyl)-N-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)[C@H]1CN(CC(F)(F)F)C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C19H17BrClF3N2O/c20-13-3-1-12(2-4-13)16-9-26(11-19(22,23)24)10-17(16)18(27)25-15-7-5-14(21)6-8-15/h1-8,16-17H,9-11H2,(H,25,27)/t16-,17+/m1/s1
InChIKeyJKTPYLXIRKWJIV-SJORKVTESA-N
XLogP5.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.71
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-bromophenyl)-N-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(4-bromophenyl)-N-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 71482115) is (3R,4S)-4-(4-bromophenyl)-N-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(4-bromophenyl)-N-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(4-bromophenyl)-N-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is O=C(Nc1ccc(Cl)cc1)[C@H]1CN(CC(F)(F)F)C[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of (3R,4S)-4-(4-bromophenyl)-N-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is JKTPYLXIRKWJIV-SJORKVTESA-N. The full InChI is InChI=1S/C19H17BrClF3N2O/c20-13-3-1-12(2-4-13)16-9-26(11-19(22,23)24)10-17(16)18(27)25-15-7-5-14(21)6-8-15/h1-8,16-17H,9-11H2,(H,25,27)/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-4-(4-bromophenyl)-N-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
(3R,4S)-4-(4-bromophenyl)-N-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 461.71 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-bromophenyl)-N-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 71482115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).