N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide

C18H14F3N5O2 — CID 25121570

IUPACN-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCC(C#N)(Cn1nc2ccccc2n1)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H14F3N5O2/c1-17(10-22,11-26-24-14-4-2-3-5-15(14)25-26)23-16(27)12-6-8-13(9-7-12)28-18(19,20)21/h2-9H,11H2,1H3,(H,23,27)
InChIKeySLKBQZUWKYNASQ-UHFFFAOYSA-N
MW389.34 g/mol
LogP3.04
Rot. Bonds5

About N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide

N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 25121570) has the molecular formula C18H14F3N5O2 and a molecular weight of 389.34 g/mol. Its IUPAC name is N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
PubChem CID25121570
Molecular FormulaC18H14F3N5O2
Molecular Weight389.34 g/mol
Exact Mass389.11
IUPAC NameN-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCC(C#N)(Cn1nc2ccccc2n1)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H14F3N5O2/c1-17(10-22,11-26-24-14-4-2-3-5-15(14)25-26)23-16(27)12-6-8-13(9-7-12)28-18(19,20)21/h2-9H,11H2,1H3,(H,23,27)
InChIKeySLKBQZUWKYNASQ-UHFFFAOYSA-N
XLogP3.04
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide (CID 25121570) is N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide is CC(C#N)(Cn1nc2ccccc2n1)NC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is SLKBQZUWKYNASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2/c1-17(10-22,11-26-24-14-4-2-3-5-15(14)25-26)23-16(27)12-6-8-13(9-7-12)28-18(19,20)21/h2-9H,11H2,1H3,(H,23,27).
What are the key properties of N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?
N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 389.34 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 25121570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).