1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-3-nitro-2-N-propan-2-ylbenzene-1,2-dicarboxamide

C21H19F6N3O5 — CID 139981427

IUPAC1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-3-nitro-2-N-propan-2-ylbenzene-1,2-dicarboxamide
SMILESCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc([N+](=O)[O-])c1C(=O)NC(C)C
InChIInChI=1S/C21H19F6N3O5/c1-10(2)28-18(32)16-13(5-4-6-15(16)30(34)35)17(31)29-14-8-7-12(9-11(14)3)19(33,20(22,23)24)21(25,26)27/h4-10,33H,1-3H3,(H,28,32)(H,29,31)
InChIKeyKLUYCHBBFKJISJ-UHFFFAOYSA-N
MW507.39 g/mol
LogP4.61
Rot. Bonds6

About 1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-3-nitro-2-N-propan-2-ylbenzene-1,2-dicarboxamide

1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-3-nitro-2-N-propan-2-ylbenzene-1,2-dicarboxamide (PubChem CID 139981427) has the molecular formula C21H19F6N3O5 and a molecular weight of 507.39 g/mol. Its IUPAC name is 1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-3-nitro-2-N-propan-2-ylbenzene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-3-nitro-2-N-propan-2-ylbenzene-1,2-dicarboxamide
PubChem CID139981427
Molecular FormulaC21H19F6N3O5
Molecular Weight507.39 g/mol
Exact Mass507.12
IUPAC Name1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-3-nitro-2-N-propan-2-ylbenzene-1,2-dicarboxamide
SMILESCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc([N+](=O)[O-])c1C(=O)NC(C)C
InChIInChI=1S/C21H19F6N3O5/c1-10(2)28-18(32)16-13(5-4-6-15(16)30(34)35)17(31)29-14-8-7-12(9-11(14)3)19(33,20(22,23)24)21(25,26)27/h4-10,33H,1-3H3,(H,28,32)(H,29,31)
InChIKeyKLUYCHBBFKJISJ-UHFFFAOYSA-N
XLogP4.61
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.39
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dichloropyrrol-1-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide
CID 10121416
2-methyl-3-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
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N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
CID 17102287
N-(4-bromo-2-methylphenyl)-2-methyl-6-nitrobenzamide
CID 28880206
8-nitro-N-propan-2-ylnaphthalene-1-carboxamide
CID 163233016
1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(1-methylsulfinylpropan-2-yl)benzene-1,2-dicarboxamide
CID 74401022
1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(methylideneamino)-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
CID 143534802
3-methyl-4-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 1251637
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CID 42157070
2-[(4-methyl-2-nitrophenyl)carbamoyl]-3-nitrobenzoic acid
CID 4227551
2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-methylbenzene-1,2-dicarboxamide
CID 123889396
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CID 113222207

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-3-nitro-2-N-propan-2-ylbenzene-1,2-dicarboxamide?
The IUPAC name of 1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-3-nitro-2-N-propan-2-ylbenzene-1,2-dicarboxamide (CID 139981427) is 1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-3-nitro-2-N-propan-2-ylbenzene-1,2-dicarboxamide.
What is the SMILES notation for 1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-3-nitro-2-N-propan-2-ylbenzene-1,2-dicarboxamide?
The canonical SMILES for 1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-3-nitro-2-N-propan-2-ylbenzene-1,2-dicarboxamide is Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc([N+](=O)[O-])c1C(=O)NC(C)C.
What is the InChIKey of 1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-3-nitro-2-N-propan-2-ylbenzene-1,2-dicarboxamide?
The InChIKey is KLUYCHBBFKJISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N3O5/c1-10(2)28-18(32)16-13(5-4-6-15(16)30(34)35)17(31)29-14-8-7-12(9-11(14)3)19(33,20(22,23)24)21(25,26)27/h4-10,33H,1-3H3,(H,28,32)(H,29,31).
What are the key properties of 1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-3-nitro-2-N-propan-2-ylbenzene-1,2-dicarboxamide?
1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-3-nitro-2-N-propan-2-ylbenzene-1,2-dicarboxamide has a molecular weight of 507.39 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-3-nitro-2-N-propan-2-ylbenzene-1,2-dicarboxamide is sourced from PubChem (CID 139981427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).