N-[(2R)-heptan-2-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide

C17H22F3N5O — CID 9491097

IUPACN-[(2R)-heptan-2-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
SMILESCCCCC[C@@H](C)NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H22F3N5O/c1-3-4-5-7-12(2)21-15(26)11-25-23-16(22-24-25)13-8-6-9-14(10-13)17(18,19)20/h6,8-10,12H,3-5,7,11H2,1-2H3,(H,21,26)/t12-/m1/s1
InChIKeyJRXQOSHAZCJPGW-GFCCVEGCSA-N
MW369.39 g/mol
LogP3.44
Rot. Bonds8

About N-[(2R)-heptan-2-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide

N-[(2R)-heptan-2-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide (PubChem CID 9491097) has the molecular formula C17H22F3N5O and a molecular weight of 369.39 g/mol. Its IUPAC name is N-[(2R)-heptan-2-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-heptan-2-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
PubChem CID9491097
Molecular FormulaC17H22F3N5O
Molecular Weight369.39 g/mol
Exact Mass369.18
IUPAC NameN-[(2R)-heptan-2-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
SMILESCCCCC[C@@H](C)NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H22F3N5O/c1-3-4-5-7-12(2)21-15(26)11-25-23-16(22-24-25)13-8-6-9-14(10-13)17(18,19)20/h6,8-10,12H,3-5,7,11H2,1-2H3,(H,21,26)/t12-/m1/s1
InChIKeyJRXQOSHAZCJPGW-GFCCVEGCSA-N
XLogP3.44
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-heptan-2-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?
The IUPAC name of N-[(2R)-heptan-2-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide (CID 9491097) is N-[(2R)-heptan-2-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide.
What is the SMILES notation for N-[(2R)-heptan-2-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?
The canonical SMILES for N-[(2R)-heptan-2-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide is CCCCC[C@@H](C)NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-[(2R)-heptan-2-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?
The InChIKey is JRXQOSHAZCJPGW-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22F3N5O/c1-3-4-5-7-12(2)21-15(26)11-25-23-16(22-24-25)13-8-6-9-14(10-13)17(18,19)20/h6,8-10,12H,3-5,7,11H2,1-2H3,(H,21,26)/t12-/m1/s1.
What are the key properties of N-[(2R)-heptan-2-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?
N-[(2R)-heptan-2-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide has a molecular weight of 369.39 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-heptan-2-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide is sourced from PubChem (CID 9491097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).