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

C27H28F7N5O3 — CID 87221736

IUPACtert-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
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(-n2cncn2)c(CN(C(=O)O)C(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)37-22(40)17-7-8-20(39-14-35-13-36-39)18(10-17)12-38(23(41)42)24(3,4)5/h7-11,13-14H,6,12H2,1-5H3,(H,37,40)(H,41,42)
InChIKeyZJNIXBBWXPPHQC-UHFFFAOYSA-N
MW603.54 g/mol
LogP6.96
Rot. Bonds7

About 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

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 (PubChem CID 87221736) has the molecular formula C27H28F7N5O3 and a molecular weight of 603.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID87221736
Molecular FormulaC27H28F7N5O3
Molecular Weight603.54 g/mol
Exact Mass603.21
IUPAC Nametert-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
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(-n2cncn2)c(CN(C(=O)O)C(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)37-22(40)17-7-8-20(39-14-35-13-36-39)18(10-17)12-38(23(41)42)24(3,4)5/h7-11,13-14H,6,12H2,1-5H3,(H,37,40)(H,41,42)
InChIKeyZJNIXBBWXPPHQC-UHFFFAOYSA-N
XLogP6.96
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.54
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(-n2cncn2)c(CN(C(=O)O)C(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is ZJNIXBBWXPPHQC-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)37-22(40)17-7-8-20(39-14-35-13-36-39)18(10-17)12-38(23(41)42)24(3,4)5/h7-11,13-14H,6,12H2,1-5H3,(H,37,40)(H,41,42).
What are the key properties of 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?
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 has a molecular weight of 603.54 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87221736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).