N-[4-amino-3-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(3-fluorophenyl)propanamide

C29H25Cl2FN8O3 — CID 170057318

IUPACN-[4-amino-3-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(3-fluorophenyl)propanamide
SMILESC/N=C/c1cc(NC(=O)C(Cc2cccc(F)c2)N2CC(=O)N(c3cc(Cl)ccc3-n3cc(Cl)nn3)CC2=O)ccc1N
InChIInChI=1S/C29H25Cl2FN8O3/c1-34-13-18-11-21(6-7-22(18)33)35-29(43)25(10-17-3-2-4-20(32)9-17)39-16-27(41)38(15-28(39)42)24-12-19(30)5-8-23(24)40-14-26(31)36-37-40/h2-9,11-14,25H,10,15-16,33H2,1H3,(H,35,43)/b34-13+
InChIKeyXKJBBKYDHJWSCV-RPUDKEGQSA-N
MW623.48 g/mol
LogP3.77
Rot. Bonds8

About N-[4-amino-3-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(3-fluorophenyl)propanamide

N-[4-amino-3-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(3-fluorophenyl)propanamide (PubChem CID 170057318) has the molecular formula C29H25Cl2FN8O3 and a molecular weight of 623.48 g/mol. Its IUPAC name is N-[4-amino-3-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(3-fluorophenyl)propanamide.

Molecular Properties

Compound NameN-[4-amino-3-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(3-fluorophenyl)propanamide
PubChem CID170057318
Molecular FormulaC29H25Cl2FN8O3
Molecular Weight623.48 g/mol
Exact Mass622.14
IUPAC NameN-[4-amino-3-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(3-fluorophenyl)propanamide
SMILESC/N=C/c1cc(NC(=O)C(Cc2cccc(F)c2)N2CC(=O)N(c3cc(Cl)ccc3-n3cc(Cl)nn3)CC2=O)ccc1N
InChIInChI=1S/C29H25Cl2FN8O3/c1-34-13-18-11-21(6-7-22(18)33)35-29(43)25(10-17-3-2-4-20(32)9-17)39-16-27(41)38(15-28(39)42)24-12-19(30)5-8-23(24)40-14-26(31)36-37-40/h2-9,11-14,25H,10,15-16,33H2,1H3,(H,35,43)/b34-13+
InChIKeyXKJBBKYDHJWSCV-RPUDKEGQSA-N
XLogP3.77
TPSA138.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(3-fluorophenyl)propanamide?
The IUPAC name of N-[4-amino-3-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(3-fluorophenyl)propanamide (CID 170057318) is N-[4-amino-3-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(3-fluorophenyl)propanamide.
What is the SMILES notation for N-[4-amino-3-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(3-fluorophenyl)propanamide?
The canonical SMILES for N-[4-amino-3-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(3-fluorophenyl)propanamide is C/N=C/c1cc(NC(=O)C(Cc2cccc(F)c2)N2CC(=O)N(c3cc(Cl)ccc3-n3cc(Cl)nn3)CC2=O)ccc1N.
What is the InChIKey of N-[4-amino-3-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(3-fluorophenyl)propanamide?
The InChIKey is XKJBBKYDHJWSCV-RPUDKEGQSA-N. The full InChI is InChI=1S/C29H25Cl2FN8O3/c1-34-13-18-11-21(6-7-22(18)33)35-29(43)25(10-17-3-2-4-20(32)9-17)39-16-27(41)38(15-28(39)42)24-12-19(30)5-8-23(24)40-14-26(31)36-37-40/h2-9,11-14,25H,10,15-16,33H2,1H3,(H,35,43)/b34-13+.
What are the key properties of N-[4-amino-3-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(3-fluorophenyl)propanamide?
N-[4-amino-3-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(3-fluorophenyl)propanamide has a molecular weight of 623.48 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(3-fluorophenyl)propanamide is sourced from PubChem (CID 170057318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).