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

C19H19F3N4O2 — CID 10135094

IUPAC(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(O[C@H]2CN[C@H](C(=O)Nc3ccccc3C(F)(F)F)C2)c1
InChIInChI=1S/C19H19F3N4O2/c20-19(21,22)14-6-1-2-7-15(14)26-18(27)16-9-13(10-25-16)28-12-5-3-4-11(8-12)17(23)24/h1-8,13,16,25H,9-10H2,(H3,23,24)(H,26,27)/t13-,16+/m1/s1
InChIKeyUUDQBLRKBODANP-CJNGLKHVSA-N
MW392.38 g/mol
LogP2.74
Rot. Bonds5

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

(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 10135094) has the molecular formula C19H19F3N4O2 and a molecular weight of 392.38 g/mol. Its IUPAC name is (2S,4R)-4-(3-carbamimidoylphenoxy)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID10135094
Molecular FormulaC19H19F3N4O2
Molecular Weight392.38 g/mol
Exact Mass392.15
IUPAC Name(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(O[C@H]2CN[C@H](C(=O)Nc3ccccc3C(F)(F)F)C2)c1
InChIInChI=1S/C19H19F3N4O2/c20-19(21,22)14-6-1-2-7-15(14)26-18(27)16-9-13(10-25-16)28-12-5-3-4-11(8-12)17(23)24/h1-8,13,16,25H,9-10H2,(H3,23,24)(H,26,27)/t13-,16+/m1/s1
InChIKeyUUDQBLRKBODANP-CJNGLKHVSA-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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Related Compounds

(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 10111098
(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 10154437
(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 10200510
2-(5-carbamimidoyl-2-fluoroanilino)-N-(4-propan-2-yloxyphenyl)acetamide
CID 17794065
(2S)-4-(3-carbamimidoylphenoxy)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 59897323
(2S)-4-(3-carbamimidoylphenoxy)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 59897328
(2S)-4-(3-carbamimidoylphenoxy)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 59897332
(2S,4R)-4-(benzyloxy)-N-(4-(4-fluorophenoxy)phenyl)pyrrolidine-2-carboxamide
CID 67010591
2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]pentanamide
CID 69337529
(2S)-2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]pentanamide
CID 69337672
2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pentanamide
CID 69337817
N-[2-(3-carbamimidoylphenoxy)ethyl]-N-[4-(diethylamino)phenyl]-2,2,2-trifluoroacetamide
CID 87591333

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(3-carbamimidoylphenoxy)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(3-carbamimidoylphenoxy)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (CID 10135094) is (2S,4R)-4-(3-carbamimidoylphenoxy)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(3-carbamimidoylphenoxy)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(3-carbamimidoylphenoxy)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1cccc(O[C@H]2CN[C@H](C(=O)Nc3ccccc3C(F)(F)F)C2)c1.
What is the InChIKey of (2S,4R)-4-(3-carbamimidoylphenoxy)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is UUDQBLRKBODANP-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H19F3N4O2/c20-19(21,22)14-6-1-2-7-15(14)26-18(27)16-9-13(10-25-16)28-12-5-3-4-11(8-12)17(23)24/h1-8,13,16,25H,9-10H2,(H3,23,24)(H,26,27)/t13-,16+/m1/s1.
What are the key properties of (2S,4R)-4-(3-carbamimidoylphenoxy)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[2-(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,4R)-4-(3-carbamimidoylphenoxy)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10135094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).