N-tert-butyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide

C25H31FN6O4 — CID 651396

IUPACN-tert-butyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide
SMILESCc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)o1
InChIInChI=1S/C25H31FN6O4/c1-16-7-12-20(36-16)23-28-30-32(29-23)15-21(33)31(14-19-6-5-13-35-19)22(24(34)27-25(2,3)4)17-8-10-18(26)11-9-17/h7-12,19,22H,5-6,13-15H2,1-4H3,(H,27,34)
InChIKeyBJQJODGKNXCQAI-UHFFFAOYSA-N
MW498.56 g/mol
LogP3.04
Rot. Bonds8

About N-tert-butyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide

N-tert-butyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide (PubChem CID 651396) has the molecular formula C25H31FN6O4 and a molecular weight of 498.56 g/mol. Its IUPAC name is N-tert-butyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide
PubChem CID651396
Molecular FormulaC25H31FN6O4
Molecular Weight498.56 g/mol
Exact Mass498.24
IUPAC NameN-tert-butyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide
SMILESCc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)o1
InChIInChI=1S/C25H31FN6O4/c1-16-7-12-20(36-16)23-28-30-32(29-23)15-21(33)31(14-19-6-5-13-35-19)22(24(34)27-25(2,3)4)17-8-10-18(26)11-9-17/h7-12,19,22H,5-6,13-15H2,1-4H3,(H,27,34)
InChIKeyBJQJODGKNXCQAI-UHFFFAOYSA-N
XLogP3.04
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-tert-butyl-2-(4-chlorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
CID 25310400
(2R)-N-tert-butyl-2-(furan-2-yl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
CID 25459256
(2R)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-(4-hydroxyphenyl)acetamide
CID 40580964
(2R)-N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide
CID 40580931
(2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-pyridin-4-ylacetamide
CID 40581296
(2R)-N-cyclopentyl-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-(4-methylphenyl)acetamide
CID 25446737
(2S)-N-tert-butyl-2-[2-(diethylamino)ethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide
CID 40621049
N-tert-butyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(2-morpholin-4-ylethyl)amino]acetamide
CID 3174589
N-tert-butyl-2-[3-(diethylamino)propyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide
CID 3174586
(2S)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide
CID 40601624
N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide
CID 3179180
(2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide
CID 40581043

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide?
The IUPAC name of N-tert-butyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide (CID 651396) is N-tert-butyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide?
The canonical SMILES for N-tert-butyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide is Cc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)o1.
What is the InChIKey of N-tert-butyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide?
The InChIKey is BJQJODGKNXCQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O4/c1-16-7-12-20(36-16)23-28-30-32(29-23)15-21(33)31(14-19-6-5-13-35-19)22(24(34)27-25(2,3)4)17-8-10-18(26)11-9-17/h7-12,19,22H,5-6,13-15H2,1-4H3,(H,27,34).
What are the key properties of N-tert-butyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide?
N-tert-butyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide has a molecular weight of 498.56 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide is sourced from PubChem (CID 651396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).