3-[(2-chlorophenyl)methylamino]-4-[2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]benzoic acid

C29H29ClF3N5O3 — CID 178148301

IUPAC3-[(2-chlorophenyl)methylamino]-4-[2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]benzoic acid
SMILES[H]/N=C(\CNC(=O)N(CCC(F)(F)F)/C(=N/[H])c1ccc(CC)cc1)c1ccc(C(=O)O)cc1NCc1ccccc1Cl
InChIInChI=1S/C29H29ClF3N5O3/c1-2-18-7-9-19(10-8-18)26(35)38(14-13-29(31,32)33)28(41)37-17-24(34)22-12-11-20(27(39)40)15-25(22)36-16-21-5-3-4-6-23(21)30/h3-12,15,34-36H,2,13-14,16-17H2,1H3,(H,37,41)(H,39,40)/b34-24+,35-26+
InChIKeyOJQUXGDGPQYOSY-ULYZEGELSA-N
MW588.03 g/mol
LogP6.57
Rot. Bonds11

About 3-[(2-chlorophenyl)methylamino]-4-[2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]benzoic acid

3-[(2-chlorophenyl)methylamino]-4-[2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]benzoic acid (PubChem CID 178148301) has the molecular formula C29H29ClF3N5O3 and a molecular weight of 588.03 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylamino]-4-[2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylamino]-4-[2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]benzoic acid
PubChem CID178148301
Molecular FormulaC29H29ClF3N5O3
Molecular Weight588.03 g/mol
Exact Mass587.19
IUPAC Name3-[(2-chlorophenyl)methylamino]-4-[2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]benzoic acid
SMILES[H]/N=C(\CNC(=O)N(CCC(F)(F)F)/C(=N/[H])c1ccc(CC)cc1)c1ccc(C(=O)O)cc1NCc1ccccc1Cl
InChIInChI=1S/C29H29ClF3N5O3/c1-2-18-7-9-19(10-8-18)26(35)38(14-13-29(31,32)33)28(41)37-17-24(34)22-12-11-20(27(39)40)15-25(22)36-16-21-5-3-4-6-23(21)30/h3-12,15,34-36H,2,13-14,16-17H2,1H3,(H,37,41)(H,39,40)/b34-24+,35-26+
InChIKeyOJQUXGDGPQYOSY-ULYZEGELSA-N
XLogP6.57
TPSA129.37 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.03
LogP ≤ 56.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 3-[(2-chlorophenyl)methylamino]-4-[2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]benzoic acid?
The IUPAC name of 3-[(2-chlorophenyl)methylamino]-4-[2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]benzoic acid (CID 178148301) is 3-[(2-chlorophenyl)methylamino]-4-[2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]benzoic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)methylamino]-4-[2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]benzoic acid?
The canonical SMILES for 3-[(2-chlorophenyl)methylamino]-4-[2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]benzoic acid is [H]/N=C(\CNC(=O)N(CCC(F)(F)F)/C(=N/[H])c1ccc(CC)cc1)c1ccc(C(=O)O)cc1NCc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methylamino]-4-[2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]benzoic acid?
The InChIKey is OJQUXGDGPQYOSY-ULYZEGELSA-N. The full InChI is InChI=1S/C29H29ClF3N5O3/c1-2-18-7-9-19(10-8-18)26(35)38(14-13-29(31,32)33)28(41)37-17-24(34)22-12-11-20(27(39)40)15-25(22)36-16-21-5-3-4-6-23(21)30/h3-12,15,34-36H,2,13-14,16-17H2,1H3,(H,37,41)(H,39,40)/b34-24+,35-26+.
What are the key properties of 3-[(2-chlorophenyl)methylamino]-4-[2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]benzoic acid?
3-[(2-chlorophenyl)methylamino]-4-[2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]benzoic acid has a molecular weight of 588.03 g/mol, XLogP of 6.57, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylamino]-4-[2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]benzoic acid is sourced from PubChem (CID 178148301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).