tert-butyl N-[[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]carbamate

C27H28F7N5O3 — CID 88539122

IUPACtert-butyl N-[[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]carbamate
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(-n2cncn2)c(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H28F7N5O3/c1-6-16-11-19(25(28,26(29,30)31)27(32,33)34)9-15(2)21(16)38-22(40)17-7-8-20(39-14-35-13-37-39)18(10-17)12-36-23(41)42-24(3,4)5/h7-11,13-14H,6,12H2,1-5H3,(H,36,41)(H,38,40)
InChIKeyWSOBTFYCPLFJFW-UHFFFAOYSA-N
MW603.54 g/mol
LogP6.70
Rot. Bonds7

About tert-butyl N-[[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]carbamate

tert-butyl N-[[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]carbamate (PubChem CID 88539122) has the molecular formula C27H28F7N5O3 and a molecular weight of 603.54 g/mol. Its IUPAC name is tert-butyl N-[[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]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[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]carbamate
PubChem CID88539122
Molecular FormulaC27H28F7N5O3
Molecular Weight603.54 g/mol
Exact Mass603.21
IUPAC Nametert-butyl N-[[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]carbamate
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(-n2cncn2)c(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H28F7N5O3/c1-6-16-11-19(25(28,26(29,30)31)27(32,33)34)9-15(2)21(16)38-22(40)17-7-8-20(39-14-35-13-37-39)18(10-17)12-36-23(41)42-24(3,4)5/h7-11,13-14H,6,12H2,1-5H3,(H,36,41)(H,38,40)
InChIKeyWSOBTFYCPLFJFW-UHFFFAOYSA-N
XLogP6.70
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.54
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[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]carbamate with MolForge

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Related Compounds

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
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
4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
CID 86666624
N-[2-ethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-6-methylphenyl]-3-nitroso-4-pyrazol-1-ylbenzamide
CID 129016762
2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]quinoline-6-carboxamide
CID 89106196
3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide
CID 87221630
6-[(2,2-dimethylpropanoylamino)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]pyridine-3-carboxamide
CID 50938739
N-(cyclopropylmethyl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 166214673
N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 111481565
N-(4-ethoxy-2-methylphenyl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 99817191
N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 71998642
tert-butyl N-[[5-methyl-1-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]methyl]carbamate
CID 71910980

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[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]carbamate?
The IUPAC name of tert-butyl N-[[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]carbamate (CID 88539122) is tert-butyl N-[[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]carbamate.
What is the SMILES notation for tert-butyl N-[[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]carbamate?
The canonical SMILES for tert-butyl N-[[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]carbamate is CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(-n2cncn2)c(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[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]carbamate?
The InChIKey is WSOBTFYCPLFJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F7N5O3/c1-6-16-11-19(25(28,26(29,30)31)27(32,33)34)9-15(2)21(16)38-22(40)17-7-8-20(39-14-35-13-37-39)18(10-17)12-36-23(41)42-24(3,4)5/h7-11,13-14H,6,12H2,1-5H3,(H,36,41)(H,38,40).
What are the key properties of tert-butyl N-[[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]carbamate?
tert-butyl N-[[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]carbamate has a molecular weight of 603.54 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[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]carbamate is sourced from PubChem (CID 88539122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).