N-[2-cyano-1-[6-methyl-4-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzamide

C20H15F6N5O — CID 90050198

IUPACN-[2-cyano-1-[6-methyl-4-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCc1cc(C(F)(F)F)c2nn(CC(C)(C#N)NC(=O)c3ccc(C(F)(F)F)cc3)nc2c1
InChIInChI=1S/C20H15F6N5O/c1-11-7-14(20(24,25)26)16-15(8-11)29-31(30-16)10-18(2,9-27)28-17(32)12-3-5-13(6-4-12)19(21,22)23/h3-8H,10H2,1-2H3,(H,28,32)
InChIKeyBVHIIZTUDIXGMX-UHFFFAOYSA-N
MW455.36 g/mol
LogP4.49
Rot. Bonds4

About N-[2-cyano-1-[6-methyl-4-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzamide

N-[2-cyano-1-[6-methyl-4-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 90050198) has the molecular formula C20H15F6N5O and a molecular weight of 455.36 g/mol. Its IUPAC name is N-[2-cyano-1-[6-methyl-4-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-cyano-1-[6-methyl-4-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID90050198
Molecular FormulaC20H15F6N5O
Molecular Weight455.36 g/mol
Exact Mass455.12
IUPAC NameN-[2-cyano-1-[6-methyl-4-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCc1cc(C(F)(F)F)c2nn(CC(C)(C#N)NC(=O)c3ccc(C(F)(F)F)cc3)nc2c1
InChIInChI=1S/C20H15F6N5O/c1-11-7-14(20(24,25)26)16-15(8-11)29-31(30-16)10-18(2,9-27)28-17(32)12-3-5-13(6-4-12)19(21,22)23/h3-8H,10H2,1-2H3,(H,28,32)
InChIKeyBVHIIZTUDIXGMX-UHFFFAOYSA-N
XLogP4.49
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-1-[6-methyl-4-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-cyano-1-[6-methyl-4-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzamide (CID 90050198) is N-[2-cyano-1-[6-methyl-4-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-cyano-1-[6-methyl-4-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-cyano-1-[6-methyl-4-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzamide is Cc1cc(C(F)(F)F)c2nn(CC(C)(C#N)NC(=O)c3ccc(C(F)(F)F)cc3)nc2c1.
What is the InChIKey of N-[2-cyano-1-[6-methyl-4-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is BVHIIZTUDIXGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N5O/c1-11-7-14(20(24,25)26)16-15(8-11)29-31(30-16)10-18(2,9-27)28-17(32)12-3-5-13(6-4-12)19(21,22)23/h3-8H,10H2,1-2H3,(H,28,32).
What are the key properties of N-[2-cyano-1-[6-methyl-4-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzamide?
N-[2-cyano-1-[6-methyl-4-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 455.36 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-1-[6-methyl-4-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 90050198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).