N-[1-(6-chloro-3-propoxyindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide

C22H20ClF3N4O3 — CID 66620737

IUPACN-[1-(6-chloro-3-propoxyindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCCCOc1c2ccc(Cl)cc2nn1CC(C)(C#N)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H20ClF3N4O3/c1-3-10-32-20-17-9-6-15(23)11-18(17)29-30(20)13-21(2,12-27)28-19(31)14-4-7-16(8-5-14)33-22(24,25)26/h4-9,11H,3,10,13H2,1-2H3,(H,28,31)
InChIKeyDPKXHAQGVIPFLI-UHFFFAOYSA-N
MW480.87 g/mol
LogP5.09
Rot. Bonds8

About N-[1-(6-chloro-3-propoxyindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide

N-[1-(6-chloro-3-propoxyindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 66620737) has the molecular formula C22H20ClF3N4O3 and a molecular weight of 480.87 g/mol. Its IUPAC name is N-[1-(6-chloro-3-propoxyindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[1-(6-chloro-3-propoxyindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
PubChem CID66620737
Molecular FormulaC22H20ClF3N4O3
Molecular Weight480.87 g/mol
Exact Mass480.12
IUPAC NameN-[1-(6-chloro-3-propoxyindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCCCOc1c2ccc(Cl)cc2nn1CC(C)(C#N)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H20ClF3N4O3/c1-3-10-32-20-17-9-6-15(23)11-18(17)29-30(20)13-21(2,12-27)28-19(31)14-4-7-16(8-5-14)33-22(24,25)26/h4-9,11H,3,10,13H2,1-2H3,(H,28,31)
InChIKeyDPKXHAQGVIPFLI-UHFFFAOYSA-N
XLogP5.09
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.87
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 25122294
N-[1-(6-chloro-7-methylpyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 66621055
N-[2-cyano-1-(5,7-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 66620904
N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide;N-[(2R)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 159425451
N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 59327627
N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 24808425
N-[2-cyano-1-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 10161424
N-[2-cyano-1-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 10227147
N-[2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 90459091
N-[(2R)-2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 124672749
N-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 88879523
N-[1-(2-bromo-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 11784618

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-chloro-3-propoxyindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[1-(6-chloro-3-propoxyindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide (CID 66620737) is N-[1-(6-chloro-3-propoxyindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[1-(6-chloro-3-propoxyindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[1-(6-chloro-3-propoxyindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide is CCCOc1c2ccc(Cl)cc2nn1CC(C)(C#N)NC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[1-(6-chloro-3-propoxyindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is DPKXHAQGVIPFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3/c1-3-10-32-20-17-9-6-15(23)11-18(17)29-30(20)13-21(2,12-27)28-19(31)14-4-7-16(8-5-14)33-22(24,25)26/h4-9,11H,3,10,13H2,1-2H3,(H,28,31).
What are the key properties of N-[1-(6-chloro-3-propoxyindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?
N-[1-(6-chloro-3-propoxyindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 480.87 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-chloro-3-propoxyindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 66620737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).