(2S)-4-(3-carbamimidoylphenoxy)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide

C19H19F3N4O2 — CID 59897332

IUPAC(2S)-4-(3-carbamimidoylphenoxy)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(OC2CN[C@H](C(=O)Nc3ccc(C(F)(F)F)cc3)C2)c1
InChIInChI=1S/C19H19F3N4O2/c20-19(21,22)12-4-6-13(7-5-12)26-18(27)16-9-15(10-25-16)28-14-3-1-2-11(8-14)17(23)24/h1-8,15-16,25H,9-10H2,(H3,23,24)(H,26,27)/t15?,16-/m0/s1
InChIKeyHBVRIQPMNUIDKK-LYKKTTPLSA-N
MW392.38 g/mol
LogP2.74
Rot. Bonds5

About (2S)-4-(3-carbamimidoylphenoxy)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide

(2S)-4-(3-carbamimidoylphenoxy)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 59897332) has the molecular formula C19H19F3N4O2 and a molecular weight of 392.38 g/mol. Its IUPAC name is (2S)-4-(3-carbamimidoylphenoxy)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(3-carbamimidoylphenoxy)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID59897332
Molecular FormulaC19H19F3N4O2
Molecular Weight392.38 g/mol
Exact Mass392.15
IUPAC Name(2S)-4-(3-carbamimidoylphenoxy)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(OC2CN[C@H](C(=O)Nc3ccc(C(F)(F)F)cc3)C2)c1
InChIInChI=1S/C19H19F3N4O2/c20-19(21,22)12-4-6-13(7-5-12)26-18(27)16-9-15(10-25-16)28-14-3-1-2-11(8-14)17(23)24/h1-8,15-16,25H,9-10H2,(H3,23,24)(H,26,27)/t15?,16-/m0/s1
InChIKeyHBVRIQPMNUIDKK-LYKKTTPLSA-N
XLogP2.74
TPSA100.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (2S)-4-(3-carbamimidoylphenoxy)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-4-(3-carbamimidoylphenoxy)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (CID 59897332) is (2S)-4-(3-carbamimidoylphenoxy)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-4-(3-carbamimidoylphenoxy)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-4-(3-carbamimidoylphenoxy)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1cccc(OC2CN[C@H](C(=O)Nc3ccc(C(F)(F)F)cc3)C2)c1.
What is the InChIKey of (2S)-4-(3-carbamimidoylphenoxy)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is HBVRIQPMNUIDKK-LYKKTTPLSA-N. The full InChI is InChI=1S/C19H19F3N4O2/c20-19(21,22)12-4-6-13(7-5-12)26-18(27)16-9-15(10-25-16)28-14-3-1-2-11(8-14)17(23)24/h1-8,15-16,25H,9-10H2,(H3,23,24)(H,26,27)/t15?,16-/m0/s1.
What are the key properties of (2S)-4-(3-carbamimidoylphenoxy)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
(2S)-4-(3-carbamimidoylphenoxy)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 392.38 g/mol, XLogP of 2.74, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-carbamimidoylphenoxy)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59897332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).