N-(3-chloro-4-fluorophenyl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide

C21H22ClFN6O4 — CID 651258

IUPACN-(3-chloro-4-fluorophenyl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide
SMILESCc1ccc(-c2nnn(CC(=O)N(CC(=O)NCC3CCCO3)c3ccc(F)c(Cl)c3)n2)o1
InChIInChI=1S/C21H22ClFN6O4/c1-13-4-7-18(33-13)21-25-27-29(26-21)12-20(31)28(14-5-6-17(23)16(22)9-14)11-19(30)24-10-15-3-2-8-32-15/h4-7,9,15H,2-3,8,10-12H2,1H3,(H,24,30)
InChIKeyJQTLLFIEGMDYKP-UHFFFAOYSA-N
MW476.90 g/mol
LogP2.36
Rot. Bonds8

About N-(3-chloro-4-fluorophenyl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide (PubChem CID 651258) has the molecular formula C21H22ClFN6O4 and a molecular weight of 476.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide
PubChem CID651258
Molecular FormulaC21H22ClFN6O4
Molecular Weight476.90 g/mol
Exact Mass476.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide
SMILESCc1ccc(-c2nnn(CC(=O)N(CC(=O)NCC3CCCO3)c3ccc(F)c(Cl)c3)n2)o1
InChIInChI=1S/C21H22ClFN6O4/c1-13-4-7-18(33-13)21-25-27-29(26-21)12-20(31)28(14-5-6-17(23)16(22)9-14)11-19(30)24-10-15-3-2-8-32-15/h4-7,9,15H,2-3,8,10-12H2,1H3,(H,24,30)
InChIKeyJQTLLFIEGMDYKP-UHFFFAOYSA-N
XLogP2.36
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide (CID 651258) is N-(3-chloro-4-fluorophenyl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide is Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NCC3CCCO3)c3ccc(F)c(Cl)c3)n2)o1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide?
The InChIKey is JQTLLFIEGMDYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN6O4/c1-13-4-7-18(33-13)21-25-27-29(26-21)12-20(31)28(14-5-6-17(23)16(22)9-14)11-19(30)24-10-15-3-2-8-32-15/h4-7,9,15H,2-3,8,10-12H2,1H3,(H,24,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide has a molecular weight of 476.90 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide is sourced from PubChem (CID 651258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).