tert-butyl N-[[4-chloro-3-[[1-[3-(trifluoromethoxy)phenyl]indazol-4-yl]carbamoyl]phenyl]methyl]carbamate

C27H24ClF3N4O4 — CID 168967980

IUPACtert-butyl N-[[4-chloro-3-[[1-[3-(trifluoromethoxy)phenyl]indazol-4-yl]carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c2cnn3-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C27H24ClF3N4O4/c1-26(2,3)39-25(37)32-14-16-10-11-21(28)19(12-16)24(36)34-22-8-5-9-23-20(22)15-33-35(23)17-6-4-7-18(13-17)38-27(29,30)31/h4-13,15H,14H2,1-3H3,(H,32,37)(H,34,36)
InChIKeyPXMTUZMWYLFOHG-UHFFFAOYSA-N
MW560.96 g/mol
LogP6.85
Rot. Bonds6

About tert-butyl N-[[4-chloro-3-[[1-[3-(trifluoromethoxy)phenyl]indazol-4-yl]carbamoyl]phenyl]methyl]carbamate

tert-butyl N-[[4-chloro-3-[[1-[3-(trifluoromethoxy)phenyl]indazol-4-yl]carbamoyl]phenyl]methyl]carbamate (PubChem CID 168967980) has the molecular formula C27H24ClF3N4O4 and a molecular weight of 560.96 g/mol. Its IUPAC name is tert-butyl N-[[4-chloro-3-[[1-[3-(trifluoromethoxy)phenyl]indazol-4-yl]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-chloro-3-[[1-[3-(trifluoromethoxy)phenyl]indazol-4-yl]carbamoyl]phenyl]methyl]carbamate
PubChem CID168967980
Molecular FormulaC27H24ClF3N4O4
Molecular Weight560.96 g/mol
Exact Mass560.14
IUPAC Nametert-butyl N-[[4-chloro-3-[[1-[3-(trifluoromethoxy)phenyl]indazol-4-yl]carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c2cnn3-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C27H24ClF3N4O4/c1-26(2,3)39-25(37)32-14-16-10-11-21(28)19(12-16)24(36)34-22-8-5-9-23-20(22)15-33-35(23)17-6-4-7-18(13-17)38-27(29,30)31/h4-13,15H,14H2,1-3H3,(H,32,37)(H,34,36)
InChIKeyPXMTUZMWYLFOHG-UHFFFAOYSA-N
XLogP6.85
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.96
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[4-chloro-3-[[1-[3-(trifluoromethoxy)phenyl]indazol-4-yl]carbamoyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide
CID 168968310
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(3-methoxyphenyl)indazol-4-yl]benzamide
CID 168968275
2-chloro-5-[(cyclopentanecarbonylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide
CID 168967998
5-[(butanoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide
CID 168968124
2-chloro-N-[1-(4-chlorophenyl)indazol-4-yl]-5-[[(2-methoxyacetyl)amino]methyl]benzamide
CID 168968066
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(5-methyl-3-pyridinyl)indazol-4-yl]benzamide
CID 168968324
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(6-methoxy-3-pyridinyl)indazol-4-yl]benzamide
CID 168968273
5-[(but-2-ynoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide
CID 168968091
2-chloro-N-[1-(6-cyano-3-pyridinyl)indazol-4-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 168968017
2-chloro-N-(1-propan-2-ylindazol-4-yl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]benzamide
CID 168967987
2-chloro-5-[[(2-methoxyacetyl)amino]methyl]-N-[1-(1,3-thiazol-2-yl)indazol-4-yl]benzamide
CID 168967991
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide
CID 168967958

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-chloro-3-[[1-[3-(trifluoromethoxy)phenyl]indazol-4-yl]carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-chloro-3-[[1-[3-(trifluoromethoxy)phenyl]indazol-4-yl]carbamoyl]phenyl]methyl]carbamate (CID 168967980) is tert-butyl N-[[4-chloro-3-[[1-[3-(trifluoromethoxy)phenyl]indazol-4-yl]carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-chloro-3-[[1-[3-(trifluoromethoxy)phenyl]indazol-4-yl]carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-chloro-3-[[1-[3-(trifluoromethoxy)phenyl]indazol-4-yl]carbamoyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c2cnn3-c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of tert-butyl N-[[4-chloro-3-[[1-[3-(trifluoromethoxy)phenyl]indazol-4-yl]carbamoyl]phenyl]methyl]carbamate?
The InChIKey is PXMTUZMWYLFOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N4O4/c1-26(2,3)39-25(37)32-14-16-10-11-21(28)19(12-16)24(36)34-22-8-5-9-23-20(22)15-33-35(23)17-6-4-7-18(13-17)38-27(29,30)31/h4-13,15H,14H2,1-3H3,(H,32,37)(H,34,36).
What are the key properties of tert-butyl N-[[4-chloro-3-[[1-[3-(trifluoromethoxy)phenyl]indazol-4-yl]carbamoyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-chloro-3-[[1-[3-(trifluoromethoxy)phenyl]indazol-4-yl]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 560.96 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-chloro-3-[[1-[3-(trifluoromethoxy)phenyl]indazol-4-yl]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 168967980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).