[5-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid

C23H21F7N2O3 — CID 88531191

IUPAC[5-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc2c(c1)CCC2NC(=O)O
InChIInChI=1S/C23H21F7N2O3/c1-3-12-10-15(21(24,22(25,26)27)23(28,29)30)8-11(2)18(12)32-19(33)14-4-6-16-13(9-14)5-7-17(16)31-20(34)35/h4,6,8-10,17,31H,3,5,7H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyMCBNOZXDGQGXSS-UHFFFAOYSA-N
MW506.42 g/mol
LogP6.35
Rot. Bonds5

About [5-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid

[5-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid (PubChem CID 88531191) has the molecular formula C23H21F7N2O3 and a molecular weight of 506.42 g/mol. Its IUPAC name is [5-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid.

Molecular Properties

Compound Name[5-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
PubChem CID88531191
Molecular FormulaC23H21F7N2O3
Molecular Weight506.42 g/mol
Exact Mass506.14
IUPAC Name[5-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc2c(c1)CCC2NC(=O)O
InChIInChI=1S/C23H21F7N2O3/c1-3-12-10-15(21(24,22(25,26)27)23(28,29)30)8-11(2)18(12)32-19(33)14-4-6-16-13(9-14)5-7-17(16)31-20(34)35/h4,6,8-10,17,31H,3,5,7H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyMCBNOZXDGQGXSS-UHFFFAOYSA-N
XLogP6.35
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.42
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(cyclopropanecarbonylamino)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 50938847
N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-1-nitroso-2,3-dihydro-1H-indene-5-carboxamide
CID 123637666
1-ethyl-N-[2-ethyl-6-methyl-4-(2,2,3,4,4-pentafluoropentan-3-yl)phenyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 129016497
4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
CID 86666624
3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide
CID 87221630
3-bromo-4-(chloromethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
CID 88531405
2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]quinoline-6-carboxamide
CID 89106196
4-(aminomethyl)-3-cyclobutyl-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 163858868
N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 86666614
3-chloro-N-[3-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 42641000
tert-butyl-[[5-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]-2-(1,2,4-triazol-1-yl)phenyl]methyl]carbamic acid
CID 87221736
3-(aminomethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 87221503

Frequently Asked Questions

What is the IUPAC name of [5-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The IUPAC name of [5-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid (CID 88531191) is [5-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid.
What is the SMILES notation for [5-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The canonical SMILES for [5-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid is CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc2c(c1)CCC2NC(=O)O.
What is the InChIKey of [5-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The InChIKey is MCBNOZXDGQGXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F7N2O3/c1-3-12-10-15(21(24,22(25,26)27)23(28,29)30)8-11(2)18(12)32-19(33)14-4-6-16-13(9-14)5-7-17(16)31-20(34)35/h4,6,8-10,17,31H,3,5,7H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of [5-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
[5-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid has a molecular weight of 506.42 g/mol, XLogP of 6.35, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid is sourced from PubChem (CID 88531191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).