(3S)-1-[5-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-2-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide

C25H25Cl2F3N8O3 — CID 154621972

IUPAC(3S)-1-[5-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-2-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide
SMILES[H]/N=C(\c1ccc(Cl)cc1)N(C[C@H](O)C(F)(F)F)C(=O)NCc1nc(N2CC[C@H](C(N)=O)C2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C25H25Cl2F3N8O3/c26-16-7-5-14(6-8-16)21(31)37(13-19(39)25(28,29)30)24(41)33-11-20-34-23(36-10-9-15(12-36)22(32)40)38(35-20)18-4-2-1-3-17(18)27/h1-8,15,19,31,39H,9-13H2,(H2,32,40)(H,33,41)/b31-21+/t15-,19-/m0/s1
InChIKeyJGOXEVIEYPMAHY-UVPOODMBSA-N
MW613.43 g/mol
LogP3.35
Rot. Bonds8

About (3S)-1-[5-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-2-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide

(3S)-1-[5-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-2-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide (PubChem CID 154621972) has the molecular formula C25H25Cl2F3N8O3 and a molecular weight of 613.43 g/mol. Its IUPAC name is (3S)-1-[5-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-2-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[5-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-2-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide
PubChem CID154621972
Molecular FormulaC25H25Cl2F3N8O3
Molecular Weight613.43 g/mol
Exact Mass612.14
IUPAC Name(3S)-1-[5-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-2-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide
SMILES[H]/N=C(\c1ccc(Cl)cc1)N(C[C@H](O)C(F)(F)F)C(=O)NCc1nc(N2CC[C@H](C(N)=O)C2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C25H25Cl2F3N8O3/c26-16-7-5-14(6-8-16)21(31)37(13-19(39)25(28,29)30)24(41)33-11-20-34-23(36-10-9-15(12-36)22(32)40)38(35-20)18-4-2-1-3-17(18)27/h1-8,15,19,31,39H,9-13H2,(H2,32,40)(H,33,41)/b31-21+/t15-,19-/m0/s1
InChIKeyJGOXEVIEYPMAHY-UVPOODMBSA-N
XLogP3.35
TPSA153.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.43
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 (3S)-1-[5-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-2-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[5-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-2-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide (CID 154621972) is (3S)-1-[5-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-2-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[5-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-2-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[5-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-2-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide is [H]/N=C(\c1ccc(Cl)cc1)N(C[C@H](O)C(F)(F)F)C(=O)NCc1nc(N2CC[C@H](C(N)=O)C2)n(-c2ccccc2Cl)n1.
What is the InChIKey of (3S)-1-[5-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-2-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide?
The InChIKey is JGOXEVIEYPMAHY-UVPOODMBSA-N. The full InChI is InChI=1S/C25H25Cl2F3N8O3/c26-16-7-5-14(6-8-16)21(31)37(13-19(39)25(28,29)30)24(41)33-11-20-34-23(36-10-9-15(12-36)22(32)40)38(35-20)18-4-2-1-3-17(18)27/h1-8,15,19,31,39H,9-13H2,(H2,32,40)(H,33,41)/b31-21+/t15-,19-/m0/s1.
What are the key properties of (3S)-1-[5-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-2-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide?
(3S)-1-[5-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-2-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide has a molecular weight of 613.43 g/mol, XLogP of 3.35, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-2-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 154621972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).