N-tert-butyl-2-[5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]acetamide

C20H21ClFN5O2 — CID 1259827

IUPACN-tert-butyl-2-[5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]acetamide
SMILESCC(C)(C)NC(=O)Cn1nnc(-c2ccc(OCc3c(F)cccc3Cl)cc2)n1
InChIInChI=1S/C20H21ClFN5O2/c1-20(2,3)23-18(28)11-27-25-19(24-26-27)13-7-9-14(10-8-13)29-12-15-16(21)5-4-6-17(15)22/h4-10H,11-12H2,1-3H3,(H,23,28)
InChIKeyLZUYLLCSIHCFJM-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.63
Rot. Bonds6

About N-tert-butyl-2-[5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]acetamide

N-tert-butyl-2-[5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]acetamide (PubChem CID 1259827) has the molecular formula C20H21ClFN5O2 and a molecular weight of 417.87 g/mol. Its IUPAC name is N-tert-butyl-2-[5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]acetamide
PubChem CID1259827
Molecular FormulaC20H21ClFN5O2
Molecular Weight417.87 g/mol
Exact Mass417.14
IUPAC NameN-tert-butyl-2-[5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]acetamide
SMILESCC(C)(C)NC(=O)Cn1nnc(-c2ccc(OCc3c(F)cccc3Cl)cc2)n1
InChIInChI=1S/C20H21ClFN5O2/c1-20(2,3)23-18(28)11-27-25-19(24-26-27)13-7-9-14(10-8-13)29-12-15-16(21)5-4-6-17(15)22/h4-10H,11-12H2,1-3H3,(H,23,28)
InChIKeyLZUYLLCSIHCFJM-UHFFFAOYSA-N
XLogP3.63
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[4-[(2-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]acetic Acid
CID 7357333
ethyl 3-({[5-(2-chlorophenyl)-2H-tetrazol-2-yl]acetyl}amino)-3-(4-methoxyphenyl)propanoate
CID 5295401
2-(5-{4-[(2-methylbenzyl)oxy]phenyl}-2H-tetrazol-2-yl)-N-(3-methylpent-1-yn-3-yl)acetamide
CID 5295727
1-[5-(2-Chlorophenyl)tetrazol-2-yl]-3-(4-octylphenoxy)propan-2-one
CID 153933324
3-{5-[4-(2-Chloro-benzyloxy)-phenyl]-tetrazol-2-yl}-propionitrile
CID 10521072
(2R)-1-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propan-2-amine
CID 164612985
2-[2-[5-[4-(4-Chlorophenoxy)phenyl]tetrazol-2-yl]ethylamino]acetic acid
CID 164614537
(2R)-2-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propan-1-amine
CID 164622107
2-[5-(2-fluorophenyl)tetrazol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2985193
2-[5-[4-[(2-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide
CID 5295433
N-benzyl-2-[5-(4-ethoxyphenyl)tetrazol-2-yl]acetamide
CID 862265
2-[5-(4-ethoxyphenyl)tetrazol-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 1136576

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]acetamide (CID 1259827) is N-tert-butyl-2-[5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]acetamide is CC(C)(C)NC(=O)Cn1nnc(-c2ccc(OCc3c(F)cccc3Cl)cc2)n1.
What is the InChIKey of N-tert-butyl-2-[5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]acetamide?
The InChIKey is LZUYLLCSIHCFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O2/c1-20(2,3)23-18(28)11-27-25-19(24-26-27)13-7-9-14(10-8-13)29-12-15-16(21)5-4-6-17(15)22/h4-10H,11-12H2,1-3H3,(H,23,28).
What are the key properties of N-tert-butyl-2-[5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]acetamide?
N-tert-butyl-2-[5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]acetamide has a molecular weight of 417.87 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]acetamide is sourced from PubChem (CID 1259827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).