tert-butyl (3S,4R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate

C30H32F3N5O4S — CID 145444302

IUPACtert-butyl (3S,4R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1Nc1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)n1
InChIInChI=1S/C30H32F3N5O4S/c1-19-14-15-37(28(39)42-29(2,3)4)18-24(19)35-27-34-16-23(30(31,32)33)26(36-27)22-17-38(25-13-9-8-12-21(22)25)43(40,41)20-10-6-5-7-11-20/h5-13,16-17,19,24H,14-15,18H2,1-4H3,(H,34,35,36)/t19-,24-/m1/s1
InChIKeyDWJRITKNPPLRKU-NTKDMRAZSA-N
MW615.68 g/mol
LogP6.41
Rot. Bonds5

About tert-butyl (3S,4R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate

tert-butyl (3S,4R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate (PubChem CID 145444302) has the molecular formula C30H32F3N5O4S and a molecular weight of 615.68 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate
PubChem CID145444302
Molecular FormulaC30H32F3N5O4S
Molecular Weight615.68 g/mol
Exact Mass615.21
IUPAC Nametert-butyl (3S,4R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1Nc1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)n1
InChIInChI=1S/C30H32F3N5O4S/c1-19-14-15-37(28(39)42-29(2,3)4)18-24(19)35-27-34-16-23(30(31,32)33)26(36-27)22-17-38(25-13-9-8-12-21(22)25)43(40,41)20-10-6-5-7-11-20/h5-13,16-17,19,24H,14-15,18H2,1-4H3,(H,34,35,36)/t19-,24-/m1/s1
InChIKeyDWJRITKNPPLRKU-NTKDMRAZSA-N
XLogP6.41
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.68
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 66733349
1-(4-Fluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469116
1-(2,5-Difluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469117
1-(3,4-Difluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469118
4-Piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-c]quinoline
CID 90469183
4-Piperazin-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-c]quinoline
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1-[4-[4-[[4-[1-(4-Methylphenyl)sulfonylindol-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 164622381
tert-Butyl 4-(4-{[2-fluoro-4-(methylsulfonyl)phenyl]amino}-5H-pyrrolo[3,2-d]pyrimidin-7-yl)piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate (CID 145444302) is tert-butyl (3S,4R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate is C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1Nc1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)n1.
What is the InChIKey of tert-butyl (3S,4R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate?
The InChIKey is DWJRITKNPPLRKU-NTKDMRAZSA-N. The full InChI is InChI=1S/C30H32F3N5O4S/c1-19-14-15-37(28(39)42-29(2,3)4)18-24(19)35-27-34-16-23(30(31,32)33)26(36-27)22-17-38(25-13-9-8-12-21(22)25)43(40,41)20-10-6-5-7-11-20/h5-13,16-17,19,24H,14-15,18H2,1-4H3,(H,34,35,36)/t19-,24-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate?
tert-butyl (3S,4R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate has a molecular weight of 615.68 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 145444302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).