tert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-2-pyrazol-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]indol-3-yl]carbamate

C26H25F3N4O4 — CID 102338850

IUPACtert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-2-pyrazol-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]indol-3-yl]carbamate
SMILESCN1C(=O)[C@@](NC(=O)OC(C)(C)C)([C@@H](C(=O)n2cccn2)c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C26H25F3N4O4/c1-24(2,3)37-23(36)31-25(18-8-5-6-9-19(18)32(4)22(25)35)20(21(34)33-15-7-14-30-33)16-10-12-17(13-11-16)26(27,28)29/h5-15,20H,1-4H3,(H,31,36)/t20-,25+/m1/s1
InChIKeyFKCCAKVMHCMCQM-NLFFAJNJSA-N
MW514.50 g/mol
LogP4.72
Rot. Bonds4

About tert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-2-pyrazol-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]indol-3-yl]carbamate

tert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-2-pyrazol-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]indol-3-yl]carbamate (PubChem CID 102338850) has the molecular formula C26H25F3N4O4 and a molecular weight of 514.50 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-2-pyrazol-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]indol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-2-pyrazol-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]indol-3-yl]carbamate
PubChem CID102338850
Molecular FormulaC26H25F3N4O4
Molecular Weight514.50 g/mol
Exact Mass514.18
IUPAC Nametert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-2-pyrazol-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]indol-3-yl]carbamate
SMILESCN1C(=O)[C@@](NC(=O)OC(C)(C)C)([C@@H](C(=O)n2cccn2)c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C26H25F3N4O4/c1-24(2,3)37-23(36)31-25(18-8-5-6-9-19(18)32(4)22(25)35)20(21(34)33-15-7-14-30-33)16-10-12-17(13-11-16)26(27,28)29/h5-15,20H,1-4H3,(H,31,36)/t20-,25+/m1/s1
InChIKeyFKCCAKVMHCMCQM-NLFFAJNJSA-N
XLogP4.72
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-2-pyrazol-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]indol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-2-pyrazol-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]indol-3-yl]carbamate (CID 102338850) is tert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-2-pyrazol-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]indol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-2-pyrazol-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]indol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-2-pyrazol-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]indol-3-yl]carbamate is CN1C(=O)[C@@](NC(=O)OC(C)(C)C)([C@@H](C(=O)n2cccn2)c2ccc(C(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of tert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-2-pyrazol-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]indol-3-yl]carbamate?
The InChIKey is FKCCAKVMHCMCQM-NLFFAJNJSA-N. The full InChI is InChI=1S/C26H25F3N4O4/c1-24(2,3)37-23(36)31-25(18-8-5-6-9-19(18)32(4)22(25)35)20(21(34)33-15-7-14-30-33)16-10-12-17(13-11-16)26(27,28)29/h5-15,20H,1-4H3,(H,31,36)/t20-,25+/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-2-pyrazol-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]indol-3-yl]carbamate?
tert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-2-pyrazol-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]indol-3-yl]carbamate has a molecular weight of 514.50 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-2-pyrazol-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]indol-3-yl]carbamate is sourced from PubChem (CID 102338850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).