N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-2,2,2-trifluoroacetamide

C18H22F3N5O — CID 56694248

IUPACN-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-2,2,2-trifluoroacetamide
SMILESCc1cccc(C)c1-n1nnnc1C1(NC(=O)C(F)(F)F)CCC(C)CC1
InChIInChI=1S/C18H22F3N5O/c1-11-7-9-17(10-8-11,22-16(27)18(19,20)21)15-23-24-25-26(15)14-12(2)5-4-6-13(14)3/h4-6,11H,7-10H2,1-3H3,(H,22,27)
InChIKeyMKJFPOTUBCHAOT-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.36
Rot. Bonds3

About N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-2,2,2-trifluoroacetamide

N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-2,2,2-trifluoroacetamide (PubChem CID 56694248) has the molecular formula C18H22F3N5O and a molecular weight of 381.40 g/mol. Its IUPAC name is N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-2,2,2-trifluoroacetamide
PubChem CID56694248
Molecular FormulaC18H22F3N5O
Molecular Weight381.40 g/mol
Exact Mass381.18
IUPAC NameN-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-2,2,2-trifluoroacetamide
SMILESCc1cccc(C)c1-n1nnnc1C1(NC(=O)C(F)(F)F)CCC(C)CC1
InChIInChI=1S/C18H22F3N5O/c1-11-7-9-17(10-8-11,22-16(27)18(19,20)21)15-23-24-25-26(15)14-12(2)5-4-6-13(14)3/h4-6,11H,7-10H2,1-3H3,(H,22,27)
InChIKeyMKJFPOTUBCHAOT-UHFFFAOYSA-N
XLogP3.36
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-2,2,2-trifluoroacetamide (CID 56694248) is N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-2,2,2-trifluoroacetamide is Cc1cccc(C)c1-n1nnnc1C1(NC(=O)C(F)(F)F)CCC(C)CC1.
What is the InChIKey of N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-2,2,2-trifluoroacetamide?
The InChIKey is MKJFPOTUBCHAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O/c1-11-7-9-17(10-8-11,22-16(27)18(19,20)21)15-23-24-25-26(15)14-12(2)5-4-6-13(14)3/h4-6,11H,7-10H2,1-3H3,(H,22,27).
What are the key properties of N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-2,2,2-trifluoroacetamide?
N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-2,2,2-trifluoroacetamide has a molecular weight of 381.40 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 56694248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).