tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2,4-dioxo-1H-pyrimidin-5-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C33H32F3N7O6S — CID 145444080

IUPACtert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2,4-dioxo-1H-pyrimidin-5-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4cc(-c5c[nH]c(=O)[nH]c5=O)ccc34)n2)C1
InChIInChI=1S/C33H32F3N7O6S/c1-32(2,3)49-31(46)42-13-7-8-20(17-42)39-29-37-16-25(33(34,35)36)27(40-29)24-18-43(50(47,48)21-9-5-4-6-10-21)26-14-19(11-12-22(24)26)23-15-38-30(45)41-28(23)44/h4-6,9-12,14-16,18,20H,7-8,13,17H2,1-3H3,(H,37,39,40)(H2,38,41,44,45)/t20-/m0/s1
InChIKeyIDXYUEJSPLVLFN-FQEVSTJZSA-N
MW711.72 g/mol
LogP5.21
Rot. Bonds6

About tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2,4-dioxo-1H-pyrimidin-5-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2,4-dioxo-1H-pyrimidin-5-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 145444080) has the molecular formula C33H32F3N7O6S and a molecular weight of 711.72 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2,4-dioxo-1H-pyrimidin-5-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2,4-dioxo-1H-pyrimidin-5-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID145444080
Molecular FormulaC33H32F3N7O6S
Molecular Weight711.72 g/mol
Exact Mass711.21
IUPAC Nametert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2,4-dioxo-1H-pyrimidin-5-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4cc(-c5c[nH]c(=O)[nH]c5=O)ccc34)n2)C1
InChIInChI=1S/C33H32F3N7O6S/c1-32(2,3)49-31(46)42-13-7-8-20(17-42)39-29-37-16-25(33(34,35)36)27(40-29)24-18-43(50(47,48)21-9-5-4-6-10-21)26-14-19(11-12-22(24)26)23-15-38-30(45)41-28(23)44/h4-6,9-12,14-16,18,20H,7-8,13,17H2,1-3H3,(H,37,39,40)(H2,38,41,44,45)/t20-/m0/s1
InChIKeyIDXYUEJSPLVLFN-FQEVSTJZSA-N
XLogP5.21
TPSA172.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.72
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2,4-dioxo-1H-pyrimidin-5-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2,4-dioxo-1H-pyrimidin-5-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2,4-dioxo-1H-pyrimidin-5-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 145444080) is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2,4-dioxo-1H-pyrimidin-5-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2,4-dioxo-1H-pyrimidin-5-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2,4-dioxo-1H-pyrimidin-5-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4cc(-c5c[nH]c(=O)[nH]c5=O)ccc34)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2,4-dioxo-1H-pyrimidin-5-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is IDXYUEJSPLVLFN-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H32F3N7O6S/c1-32(2,3)49-31(46)42-13-7-8-20(17-42)39-29-37-16-25(33(34,35)36)27(40-29)24-18-43(50(47,48)21-9-5-4-6-10-21)26-14-19(11-12-22(24)26)23-15-38-30(45)41-28(23)44/h4-6,9-12,14-16,18,20H,7-8,13,17H2,1-3H3,(H,37,39,40)(H2,38,41,44,45)/t20-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2,4-dioxo-1H-pyrimidin-5-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2,4-dioxo-1H-pyrimidin-5-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 711.72 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2,4-dioxo-1H-pyrimidin-5-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 145444080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).