tert-butyl N-[1-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]cyclopropyl]carbamate

C28H28Cl2F3N9O4 — CID 142564213

IUPACtert-butyl N-[1-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)NC(Cn2c(-c3ccc(Cl)cc3)nn(Cc3ncn(-c4ncccc4Cl)n3)c2=O)C(F)(F)F)CC1
InChIInChI=1S/C28H28Cl2F3N9O4/c1-26(2,3)46-24(44)37-27(10-11-27)23(43)36-19(28(31,32)33)13-40-21(16-6-8-17(29)9-7-16)39-41(25(40)45)14-20-35-15-42(38-20)22-18(30)5-4-12-34-22/h4-9,12,15,19H,10-11,13-14H2,1-3H3,(H,36,43)(H,37,44)
InChIKeyJUNJJZGYUIARTF-UHFFFAOYSA-N
MW682.49 g/mol
LogP4.15
Rot. Bonds9

About tert-butyl N-[1-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]cyclopropyl]carbamate

tert-butyl N-[1-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]cyclopropyl]carbamate (PubChem CID 142564213) has the molecular formula C28H28Cl2F3N9O4 and a molecular weight of 682.49 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]cyclopropyl]carbamate
PubChem CID142564213
Molecular FormulaC28H28Cl2F3N9O4
Molecular Weight682.49 g/mol
Exact Mass681.16
IUPAC Nametert-butyl N-[1-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)NC(Cn2c(-c3ccc(Cl)cc3)nn(Cc3ncn(-c4ncccc4Cl)n3)c2=O)C(F)(F)F)CC1
InChIInChI=1S/C28H28Cl2F3N9O4/c1-26(2,3)46-24(44)37-27(10-11-27)23(43)36-19(28(31,32)33)13-40-21(16-6-8-17(29)9-7-16)39-41(25(40)45)14-20-35-15-42(38-20)22-18(30)5-4-12-34-22/h4-9,12,15,19H,10-11,13-14H2,1-3H3,(H,36,43)(H,37,44)
InChIKeyJUNJJZGYUIARTF-UHFFFAOYSA-N
XLogP4.15
TPSA150.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.49
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[1-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]cyclopropyl]carbamate with MolForge

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Related Compounds

US11149023, Example 63
CID 154621891
US11149023, Example 34
CID 162678028
US11149023, Example 39
CID 162678031
US11149023, Example 61
CID 142564202
US11149023, Example 19
CID 142564203
US11149023, Example 27
CID 142564204
US11149023, Example 29
CID 142564207
US11149023, Example 69
CID 142564208
US11149023, Example 14
CID 142564209
US11149023, Example 7
CID 142564210
US11149023, Example 18
CID 142564212
US11149023, Example 20
CID 142564215

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]cyclopropyl]carbamate (CID 142564213) is tert-butyl N-[1-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)NC(Cn2c(-c3ccc(Cl)cc3)nn(Cc3ncn(-c4ncccc4Cl)n3)c2=O)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-[1-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]cyclopropyl]carbamate?
The InChIKey is JUNJJZGYUIARTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2F3N9O4/c1-26(2,3)46-24(44)37-27(10-11-27)23(43)36-19(28(31,32)33)13-40-21(16-6-8-17(29)9-7-16)39-41(25(40)45)14-20-35-15-42(38-20)22-18(30)5-4-12-34-22/h4-9,12,15,19H,10-11,13-14H2,1-3H3,(H,36,43)(H,37,44).
What are the key properties of tert-butyl N-[1-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]cyclopropyl]carbamate?
tert-butyl N-[1-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]cyclopropyl]carbamate has a molecular weight of 682.49 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]cyclopropyl]carbamate is sourced from PubChem (CID 142564213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).