N-tert-butyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(3,4-dimethoxyphenyl)acetamide

C31H33FN6O6 — CID 3179062

IUPACN-tert-butyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)c2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C31H33FN6O6/c1-31(2,3)33-30(40)28(20-8-12-23(41-4)25(16-20)42-5)38(22-11-13-24-26(17-22)44-15-14-43-24)27(39)18-37-35-29(34-36-37)19-6-9-21(32)10-7-19/h6-13,16-17,28H,14-15,18H2,1-5H3,(H,33,40)
InChIKeySJSAVPMSXVSCHQ-UHFFFAOYSA-N
MW604.64 g/mol
LogP3.96
Rot. Bonds9

About N-tert-butyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(3,4-dimethoxyphenyl)acetamide

N-tert-butyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 3179062) has the molecular formula C31H33FN6O6 and a molecular weight of 604.64 g/mol. Its IUPAC name is N-tert-butyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID3179062
Molecular FormulaC31H33FN6O6
Molecular Weight604.64 g/mol
Exact Mass604.24
IUPAC NameN-tert-butyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)c2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C31H33FN6O6/c1-31(2,3)33-30(40)28(20-8-12-23(41-4)25(16-20)42-5)38(22-11-13-24-26(17-22)44-15-14-43-24)27(39)18-37-35-29(34-36-37)19-6-9-21(32)10-7-19/h6-13,16-17,28H,14-15,18H2,1-5H3,(H,33,40)
InChIKeySJSAVPMSXVSCHQ-UHFFFAOYSA-N
XLogP3.96
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.64
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)acetamide
CID 3179057
N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3,4-dimethoxyanilino)-2-(5-methylfuran-2-yl)acetamide
CID 3179176
(2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-2-pyridin-4-ylacetamide
CID 40581315
(2R)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide
CID 98090886
(2S)-N-tert-butyl-2-(3-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methylphenyl)acetamide
CID 25310374
(2S)-N-tert-butyl-2-(4-ethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)acetamide
CID 40629405
(2R)-N-tert-butyl-2-(4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide
CID 25310814
N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide
CID 3174605
(2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-pyridin-4-ylacetamide
CID 40614240
2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
CID 3180261
N-tert-butyl-2-(2-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-fluorophenyl)acetamide
CID 3178935
2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 3180684

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-tert-butyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(3,4-dimethoxyphenyl)acetamide (CID 3179062) is N-tert-butyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-tert-butyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-tert-butyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)c2ccc3c(c2)OCCO3)cc1OC.
What is the InChIKey of N-tert-butyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is SJSAVPMSXVSCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O6/c1-31(2,3)33-30(40)28(20-8-12-23(41-4)25(16-20)42-5)38(22-11-13-24-26(17-22)44-15-14-43-24)27(39)18-37-35-29(34-36-37)19-6-9-21(32)10-7-19/h6-13,16-17,28H,14-15,18H2,1-5H3,(H,33,40).
What are the key properties of N-tert-butyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(3,4-dimethoxyphenyl)acetamide?
N-tert-butyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 604.64 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 3179062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).