(3S,4R)-4-(3,4-dichlorophenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxamide

C19H19Cl2FN2O — CID 46216282

IUPAC(3S,4R)-4-(3,4-dichlorophenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)c(Cl)c1)c1cccc(F)c1
InChIInChI=1S/C19H19Cl2FN2O/c1-11(12-3-2-4-14(22)7-12)24-19(25)16-10-23-9-15(16)13-5-6-17(20)18(21)8-13/h2-8,11,15-16,23H,9-10H2,1H3,(H,24,25)/t11-,15-,16+/m0/s1
InChIKeyIKIUQNZJRRWAJG-KNXALSJPSA-N
MW381.28 g/mol
LogP4.31
Rot. Bonds4

About (3S,4R)-4-(3,4-dichlorophenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxamide

(3S,4R)-4-(3,4-dichlorophenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxamide (PubChem CID 46216282) has the molecular formula C19H19Cl2FN2O and a molecular weight of 381.28 g/mol. Its IUPAC name is (3S,4R)-4-(3,4-dichlorophenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(3,4-dichlorophenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxamide
PubChem CID46216282
Molecular FormulaC19H19Cl2FN2O
Molecular Weight381.28 g/mol
Exact Mass380.09
IUPAC Name(3S,4R)-4-(3,4-dichlorophenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)c(Cl)c1)c1cccc(F)c1
InChIInChI=1S/C19H19Cl2FN2O/c1-11(12-3-2-4-14(22)7-12)24-19(25)16-10-23-9-15(16)13-5-6-17(20)18(21)8-13/h2-8,11,15-16,23H,9-10H2,1H3,(H,24,25)/t11-,15-,16+/m0/s1
InChIKeyIKIUQNZJRRWAJG-KNXALSJPSA-N
XLogP4.31
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3,4-dichlorophenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-(3,4-dichlorophenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxamide (CID 46216282) is (3S,4R)-4-(3,4-dichlorophenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-(3,4-dichlorophenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-(3,4-dichlorophenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxamide is C[C@H](NC(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)c(Cl)c1)c1cccc(F)c1.
What is the InChIKey of (3S,4R)-4-(3,4-dichlorophenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxamide?
The InChIKey is IKIUQNZJRRWAJG-KNXALSJPSA-N. The full InChI is InChI=1S/C19H19Cl2FN2O/c1-11(12-3-2-4-14(22)7-12)24-19(25)16-10-23-9-15(16)13-5-6-17(20)18(21)8-13/h2-8,11,15-16,23H,9-10H2,1H3,(H,24,25)/t11-,15-,16+/m0/s1.
What are the key properties of (3S,4R)-4-(3,4-dichlorophenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxamide?
(3S,4R)-4-(3,4-dichlorophenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxamide has a molecular weight of 381.28 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3,4-dichlorophenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 46216282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).