(3R,4S)-1-benzyl-4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)pyrrolidine-3-carboxamide

C19H20ClFN4O — CID 54251457

IUPAC(3R,4S)-1-benzyl-4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)pyrrolidine-3-carboxamide
SMILESNC(N)=NC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H20ClFN4O/c20-16-8-13(6-7-17(16)21)14-10-25(9-12-4-2-1-3-5-12)11-15(14)18(26)24-19(22)23/h1-8,14-15H,9-11H2,(H4,22,23,24,26)/t14-,15+/m1/s1
InChIKeyQXAQMUKQKUAYBS-CABCVRRESA-N
MW374.85 g/mol
LogP2.49
Rot. Bonds4

About (3R,4S)-1-benzyl-4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)pyrrolidine-3-carboxamide

(3R,4S)-1-benzyl-4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)pyrrolidine-3-carboxamide (PubChem CID 54251457) has the molecular formula C19H20ClFN4O and a molecular weight of 374.85 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)pyrrolidine-3-carboxamide
PubChem CID54251457
Molecular FormulaC19H20ClFN4O
Molecular Weight374.85 g/mol
Exact Mass374.13
IUPAC Name(3R,4S)-1-benzyl-4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)pyrrolidine-3-carboxamide
SMILESNC(N)=NC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H20ClFN4O/c20-16-8-13(6-7-17(16)21)14-10-25(9-12-4-2-1-3-5-12)11-15(14)18(26)24-19(22)23/h1-8,14-15H,9-11H2,(H4,22,23,24,26)/t14-,15+/m1/s1
InChIKeyQXAQMUKQKUAYBS-CABCVRRESA-N
XLogP2.49
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-benzyl-4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)pyrrolidine-3-carboxamide (CID 54251457) is (3R,4S)-1-benzyl-4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-benzyl-4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-benzyl-4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)pyrrolidine-3-carboxamide is NC(N)=NC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(F)c(Cl)c1.
What is the InChIKey of (3R,4S)-1-benzyl-4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)pyrrolidine-3-carboxamide?
The InChIKey is QXAQMUKQKUAYBS-CABCVRRESA-N. The full InChI is InChI=1S/C19H20ClFN4O/c20-16-8-13(6-7-17(16)21)14-10-25(9-12-4-2-1-3-5-12)11-15(14)18(26)24-19(22)23/h1-8,14-15H,9-11H2,(H4,22,23,24,26)/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-1-benzyl-4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)pyrrolidine-3-carboxamide?
(3R,4S)-1-benzyl-4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)pyrrolidine-3-carboxamide has a molecular weight of 374.85 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)pyrrolidine-3-carboxamide is sourced from PubChem (CID 54251457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).