N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-chloro-3-(trifluoromethyl)benzamide

C24H19ClF3N5O2 — CID 155522045

IUPACN-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-chloro-3-(trifluoromethyl)benzamide
SMILESNc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4ccc(Cl)c(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C24H19ClF3N5O2/c25-18-9-8-15(12-17(18)24(26,27)28)23(35)31-11-10-30-22(34)14-6-4-13(5-7-14)16-2-1-3-19-20(16)21(29)33-32-19/h1-9,12H,10-11H2,(H,30,34)(H,31,35)(H3,29,32,33)
InChIKeyJFLHOEAKUBGSFZ-UHFFFAOYSA-N
MW501.90 g/mol
LogP4.64
Rot. Bonds6

About N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-chloro-3-(trifluoromethyl)benzamide

N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-chloro-3-(trifluoromethyl)benzamide (PubChem CID 155522045) has the molecular formula C24H19ClF3N5O2 and a molecular weight of 501.90 g/mol. Its IUPAC name is N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-chloro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-chloro-3-(trifluoromethyl)benzamide
PubChem CID155522045
Molecular FormulaC24H19ClF3N5O2
Molecular Weight501.90 g/mol
Exact Mass501.12
IUPAC NameN-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-chloro-3-(trifluoromethyl)benzamide
SMILESNc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4ccc(Cl)c(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C24H19ClF3N5O2/c25-18-9-8-15(12-17(18)24(26,27)28)23(35)31-11-10-30-22(34)14-6-4-13(5-7-14)16-2-1-3-19-20(16)21(29)33-32-19/h1-9,12H,10-11H2,(H,30,34)(H,31,35)(H3,29,32,33)
InChIKeyJFLHOEAKUBGSFZ-UHFFFAOYSA-N
XLogP4.64
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.90
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-chloro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-chloro-3-(trifluoromethyl)benzamide (CID 155522045) is N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-chloro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-chloro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-chloro-3-(trifluoromethyl)benzamide is Nc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4ccc(Cl)c(C(F)(F)F)c4)cc3)c12.
What is the InChIKey of N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-chloro-3-(trifluoromethyl)benzamide?
The InChIKey is JFLHOEAKUBGSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N5O2/c25-18-9-8-15(12-17(18)24(26,27)28)23(35)31-11-10-30-22(34)14-6-4-13(5-7-14)16-2-1-3-19-20(16)21(29)33-32-19/h1-9,12H,10-11H2,(H,30,34)(H,31,35)(H3,29,32,33).
What are the key properties of N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-chloro-3-(trifluoromethyl)benzamide?
N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-chloro-3-(trifluoromethyl)benzamide has a molecular weight of 501.90 g/mol, XLogP of 4.64, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-chloro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155522045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).