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

C33H36F3N5O5S — CID 142751825

IUPACtert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1-ethoxyethenyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESC=C(OCC)c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C33H36F3N5O5S/c1-6-45-21(2)22-14-15-25-26(20-41(28(25)17-22)47(43,44)24-12-8-7-9-13-24)29-27(33(34,35)36)18-37-30(39-29)38-23-11-10-16-40(19-23)31(42)46-32(3,4)5/h7-9,12-15,17-18,20,23H,2,6,10-11,16,19H2,1,3-5H3,(H,37,38,39)/t23-/m0/s1
InChIKeyLANZRZQJPSSZCM-QHCPKHFHSA-N
MW671.74 g/mol
LogP7.17
Rot. Bonds8

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

tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1-ethoxyethenyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 142751825) has the molecular formula C33H36F3N5O5S and a molecular weight of 671.74 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1-ethoxyethenyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1-ethoxyethenyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID142751825
Molecular FormulaC33H36F3N5O5S
Molecular Weight671.74 g/mol
Exact Mass671.24
IUPAC Nametert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1-ethoxyethenyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESC=C(OCC)c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C33H36F3N5O5S/c1-6-45-21(2)22-14-15-25-26(20-41(28(25)17-22)47(43,44)24-12-8-7-9-13-24)29-27(33(34,35)36)18-37-30(39-29)38-23-11-10-16-40(19-23)31(42)46-32(3,4)5/h7-9,12-15,17-18,20,23H,2,6,10-11,16,19H2,1,3-5H3,(H,37,38,39)/t23-/m0/s1
InChIKeyLANZRZQJPSSZCM-QHCPKHFHSA-N
XLogP7.17
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.74
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1-ethoxyethenyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1-ethoxyethenyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 142751825) is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1-ethoxyethenyl)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-(1-ethoxyethenyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1-ethoxyethenyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is C=C(OCC)c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2c1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1-ethoxyethenyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is LANZRZQJPSSZCM-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H36F3N5O5S/c1-6-45-21(2)22-14-15-25-26(20-41(28(25)17-22)47(43,44)24-12-8-7-9-13-24)29-27(33(34,35)36)18-37-30(39-29)38-23-11-10-16-40(19-23)31(42)46-32(3,4)5/h7-9,12-15,17-18,20,23H,2,6,10-11,16,19H2,1,3-5H3,(H,37,38,39)/t23-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1-ethoxyethenyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1-ethoxyethenyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 671.74 g/mol, XLogP of 7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1-ethoxyethenyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 142751825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).