N'-[3-(3-carbamoylphenyl)-1H-indazol-6-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide

C24H17ClF3N5O3 — CID 155514342

IUPACN'-[3-(3-carbamoylphenyl)-1H-indazol-6-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide
SMILESNC(=O)c1cccc(-c2n[nH]c3cc(NC(=O)CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc23)c1
InChIInChI=1S/C24H17ClF3N5O3/c25-18-7-5-14(9-17(18)24(26,27)28)30-20(34)11-21(35)31-15-4-6-16-19(10-15)32-33-22(16)12-2-1-3-13(8-12)23(29)36/h1-10H,11H2,(H2,29,36)(H,30,34)(H,31,35)(H,32,33)
InChIKeyBCKKSZDVZBXPDQ-UHFFFAOYSA-N
MW515.88 g/mol
LogP4.97
Rot. Bonds6

About N'-[3-(3-carbamoylphenyl)-1H-indazol-6-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide

N'-[3-(3-carbamoylphenyl)-1H-indazol-6-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 155514342) has the molecular formula C24H17ClF3N5O3 and a molecular weight of 515.88 g/mol. Its IUPAC name is N'-[3-(3-carbamoylphenyl)-1H-indazol-6-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound NameN'-[3-(3-carbamoylphenyl)-1H-indazol-6-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide
PubChem CID155514342
Molecular FormulaC24H17ClF3N5O3
Molecular Weight515.88 g/mol
Exact Mass515.10
IUPAC NameN'-[3-(3-carbamoylphenyl)-1H-indazol-6-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide
SMILESNC(=O)c1cccc(-c2n[nH]c3cc(NC(=O)CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc23)c1
InChIInChI=1S/C24H17ClF3N5O3/c25-18-7-5-14(9-17(18)24(26,27)28)30-20(34)11-21(35)31-15-4-6-16-19(10-15)32-33-22(16)12-2-1-3-13(8-12)23(29)36/h1-10H,11H2,(H2,29,36)(H,30,34)(H,31,35)(H,32,33)
InChIKeyBCKKSZDVZBXPDQ-UHFFFAOYSA-N
XLogP4.97
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.88
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(3-carbamoylphenyl)-1H-indazol-6-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of N'-[3-(3-carbamoylphenyl)-1H-indazol-6-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide (CID 155514342) is N'-[3-(3-carbamoylphenyl)-1H-indazol-6-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for N'-[3-(3-carbamoylphenyl)-1H-indazol-6-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for N'-[3-(3-carbamoylphenyl)-1H-indazol-6-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide is NC(=O)c1cccc(-c2n[nH]c3cc(NC(=O)CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc23)c1.
What is the InChIKey of N'-[3-(3-carbamoylphenyl)-1H-indazol-6-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is BCKKSZDVZBXPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N5O3/c25-18-7-5-14(9-17(18)24(26,27)28)30-20(34)11-21(35)31-15-4-6-16-19(10-15)32-33-22(16)12-2-1-3-13(8-12)23(29)36/h1-10H,11H2,(H2,29,36)(H,30,34)(H,31,35)(H,32,33).
What are the key properties of N'-[3-(3-carbamoylphenyl)-1H-indazol-6-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide?
N'-[3-(3-carbamoylphenyl)-1H-indazol-6-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 515.88 g/mol, XLogP of 4.97, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3-carbamoylphenyl)-1H-indazol-6-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 155514342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).