N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide

C18H12Cl2F3N5O2 — CID 25122294

IUPACN-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCC(C#N)(Cn1nc2cc(Cl)cc(Cl)c2n1)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H12Cl2F3N5O2/c1-17(8-24,9-28-26-14-7-11(19)6-13(20)15(14)27-28)25-16(29)10-2-4-12(5-3-10)30-18(21,22)23/h2-7H,9H2,1H3,(H,25,29)
InChIKeyIMJPWINGDGTRHV-UHFFFAOYSA-N
MW458.23 g/mol
LogP4.35
Rot. Bonds5

About N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide

N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 25122294) has the molecular formula C18H12Cl2F3N5O2 and a molecular weight of 458.23 g/mol. Its IUPAC name is N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide
PubChem CID25122294
Molecular FormulaC18H12Cl2F3N5O2
Molecular Weight458.23 g/mol
Exact Mass457.03
IUPAC NameN-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCC(C#N)(Cn1nc2cc(Cl)cc(Cl)c2n1)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H12Cl2F3N5O2/c1-17(8-24,9-28-26-14-7-11(19)6-13(20)15(14)27-28)25-16(29)10-2-4-12(5-3-10)30-18(21,22)23/h2-7H,9H2,1H3,(H,25,29)
InChIKeyIMJPWINGDGTRHV-UHFFFAOYSA-N
XLogP4.35
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.23
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-cyano-1-(5,7-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 66620904
N-[1-(6-chloro-7-methylpyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 66621055
N-[1-(6-chloro-3-propoxyindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 66620737
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-[2-cyano-1-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 10161424
4-cyano-N-[2-cyano-1-(4-cyano-6-methylbenzotriazol-2-yl)propan-2-yl]benzamide
CID 90050199
N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 24808425
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-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 66620500
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-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide (CID 25122294) is N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide is CC(C#N)(Cn1nc2cc(Cl)cc(Cl)c2n1)NC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is IMJPWINGDGTRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N5O2/c1-17(8-24,9-28-26-14-7-11(19)6-13(20)15(14)27-28)25-16(29)10-2-4-12(5-3-10)30-18(21,22)23/h2-7H,9H2,1H3,(H,25,29).
What are the key properties of N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide?
N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 458.23 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 25122294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).