1-(1,3-benzodioxol-5-yl)-N-[5-(4-tert-butylphenyl)-2-fluoro-4-methylphenyl]cyclopropane-1-carboxamide

C28H28FNO3 — CID 59206014

IUPAC1-(1,3-benzodioxol-5-yl)-N-[5-(4-tert-butylphenyl)-2-fluoro-4-methylphenyl]cyclopropane-1-carboxamide
SMILESCc1cc(F)c(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H28FNO3/c1-17-13-22(29)23(15-21(17)18-5-7-19(8-6-18)27(2,3)4)30-26(31)28(11-12-28)20-9-10-24-25(14-20)33-16-32-24/h5-10,13-15H,11-12,16H2,1-4H3,(H,30,31)
InChIKeyBVXRBABLXSSXBK-UHFFFAOYSA-N
MW445.53 g/mol
LogP6.50
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-[5-(4-tert-butylphenyl)-2-fluoro-4-methylphenyl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[5-(4-tert-butylphenyl)-2-fluoro-4-methylphenyl]cyclopropane-1-carboxamide (PubChem CID 59206014) has the molecular formula C28H28FNO3 and a molecular weight of 445.53 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-(4-tert-butylphenyl)-2-fluoro-4-methylphenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[5-(4-tert-butylphenyl)-2-fluoro-4-methylphenyl]cyclopropane-1-carboxamide
PubChem CID59206014
Molecular FormulaC28H28FNO3
Molecular Weight445.53 g/mol
Exact Mass445.21
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[5-(4-tert-butylphenyl)-2-fluoro-4-methylphenyl]cyclopropane-1-carboxamide
SMILESCc1cc(F)c(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H28FNO3/c1-17-13-22(29)23(15-21(17)18-5-7-19(8-6-18)27(2,3)4)30-26(31)28(11-12-28)20-9-10-24-25(14-20)33-16-32-24/h5-10,13-15H,11-12,16H2,1-4H3,(H,30,31)
InChIKeyBVXRBABLXSSXBK-UHFFFAOYSA-N
XLogP6.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-(2-phenylphenyl)acetamide
CID 7770013
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CID 10525967
(R)-N-(4-(5-(benzo[d][1,3]dioxol-5-yl)-3-oxocyclohex-1-enyl)phenyl)acetamide
CID 42628193
2-(1,3-benzodioxol-5-yl)-N-[[4-tert-butyl-2-(4-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 156011765
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CID 156014777
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CID 156015075
4-[[1-(1,3-benzodioxol-5-yl)cyclohexanecarbonyl]amino]-N-hydroxybenzamide
CID 156016657
2-(1,3-benzodioxol-5-yl)-N-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 156020501
2-(3,4-dimethoxyphenyl)-N-naphthalen-1-ylacetamide
CID 2666021
N-(2,3-dihydro-1H-inden-5-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 903862
N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]benzamide
CID 145952304
3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one
CID 46944218

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-(4-tert-butylphenyl)-2-fluoro-4-methylphenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-(4-tert-butylphenyl)-2-fluoro-4-methylphenyl]cyclopropane-1-carboxamide (CID 59206014) is 1-(1,3-benzodioxol-5-yl)-N-[5-(4-tert-butylphenyl)-2-fluoro-4-methylphenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[5-(4-tert-butylphenyl)-2-fluoro-4-methylphenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-(4-tert-butylphenyl)-2-fluoro-4-methylphenyl]cyclopropane-1-carboxamide is Cc1cc(F)c(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[5-(4-tert-butylphenyl)-2-fluoro-4-methylphenyl]cyclopropane-1-carboxamide?
The InChIKey is BVXRBABLXSSXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO3/c1-17-13-22(29)23(15-21(17)18-5-7-19(8-6-18)27(2,3)4)30-26(31)28(11-12-28)20-9-10-24-25(14-20)33-16-32-24/h5-10,13-15H,11-12,16H2,1-4H3,(H,30,31).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[5-(4-tert-butylphenyl)-2-fluoro-4-methylphenyl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[5-(4-tert-butylphenyl)-2-fluoro-4-methylphenyl]cyclopropane-1-carboxamide has a molecular weight of 445.53 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[5-(4-tert-butylphenyl)-2-fluoro-4-methylphenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59206014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).