4-(aminomethyl)-3-cyclobutyl-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

C23H23F7N2O — CID 163858868

IUPAC4-(aminomethyl)-3-cyclobutyl-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(CN)c(C2CCC2)c1
InChIInChI=1S/C23H23F7N2O/c1-12-8-17(21(24,22(25,26)27)23(28,29)30)9-13(2)19(12)32-20(33)15-6-7-16(11-31)18(10-15)14-4-3-5-14/h6-10,14H,3-5,11,31H2,1-2H3,(H,32,33)
InChIKeyPATGAIPLCLDHMD-UHFFFAOYSA-N
MW476.44 g/mol
LogP6.57
Rot. Bonds5

About 4-(aminomethyl)-3-cyclobutyl-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

4-(aminomethyl)-3-cyclobutyl-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide (PubChem CID 163858868) has the molecular formula C23H23F7N2O and a molecular weight of 476.44 g/mol. Its IUPAC name is 4-(aminomethyl)-3-cyclobutyl-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide.

Molecular Properties

Compound Name4-(aminomethyl)-3-cyclobutyl-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
PubChem CID163858868
Molecular FormulaC23H23F7N2O
Molecular Weight476.44 g/mol
Exact Mass476.17
IUPAC Name4-(aminomethyl)-3-cyclobutyl-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(CN)c(C2CCC2)c1
InChIInChI=1S/C23H23F7N2O/c1-12-8-17(21(24,22(25,26)27)23(28,29)30)9-13(2)19(12)32-20(33)15-6-7-16(11-31)18(10-15)14-4-3-5-14/h6-10,14H,3-5,11,31H2,1-2H3,(H,32,33)
InChIKeyPATGAIPLCLDHMD-UHFFFAOYSA-N
XLogP6.57
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.44
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[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
3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 59202372
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
4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
CID 86666624
3-bromo-4-(chloromethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
CID 88531405
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
3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide
CID 87221630
ethyl N-[2-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate
CID 25014224
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
2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]quinoline-6-carboxamide
CID 89106196
3-amino-4-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
CID 89104206

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-cyclobutyl-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide?
The IUPAC name of 4-(aminomethyl)-3-cyclobutyl-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide (CID 163858868) is 4-(aminomethyl)-3-cyclobutyl-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide.
What is the SMILES notation for 4-(aminomethyl)-3-cyclobutyl-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide?
The canonical SMILES for 4-(aminomethyl)-3-cyclobutyl-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(CN)c(C2CCC2)c1.
What is the InChIKey of 4-(aminomethyl)-3-cyclobutyl-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide?
The InChIKey is PATGAIPLCLDHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F7N2O/c1-12-8-17(21(24,22(25,26)27)23(28,29)30)9-13(2)19(12)32-20(33)15-6-7-16(11-31)18(10-15)14-4-3-5-14/h6-10,14H,3-5,11,31H2,1-2H3,(H,32,33).
What are the key properties of 4-(aminomethyl)-3-cyclobutyl-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide?
4-(aminomethyl)-3-cyclobutyl-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide has a molecular weight of 476.44 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-cyclobutyl-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide is sourced from PubChem (CID 163858868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).