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

C33H33F3N6O4S2 — CID 151690731

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

tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-thiazol-4-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 151690731) has the molecular formula C33H33F3N6O4S2 and a molecular weight of 698.79 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-thiazol-4-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-thiazol-4-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 151690731
• Molecular Formula: C33H33F3N6O4S2
• Molecular Weight: 698.79 g/mol
• Exact Mass: 698.20
• IUPAC Name: tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-thiazol-4-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1nscc1-c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2c1
• InChI: InChI=1S/C33H33F3N6O4S2/c1-20-26(19-47-40-20)21-12-13-24-25(18-42(28(24)15-21)48(44,45)23-10-6-5-7-11-23)29-27(33(34,35)36)16-37-30(39-29)38-22-9-8-14-41(17-22)31(43)46-32(2,3)4/h5-7,10-13,15-16,18-19,22H,8-9,14,17H2,1-4H3,(H,37,38,39)/t22-/m0/s1
• InChIKey: RCMRTXONSDSKDE-QFIPXVFZSA-N
• XLogP: 7.60
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.79
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-thiazol-4-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-(3-methyl-1,2-thiazol-4-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 151690731) is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-thiazol-4-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-(3-methyl-1,2-thiazol-4-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-(3-methyl-1,2-thiazol-4-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1nscc1-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-(3-methyl-1,2-thiazol-4-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is RCMRTXONSDSKDE-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H33F3N6O4S2/c1-20-26(19-47-40-20)21-12-13-24-25(18-42(28(24)15-21)48(44,45)23-10-6-5-7-11-23)29-27(33(34,35)36)16-37-30(39-29)38-22-9-8-14-41(17-22)31(43)46-32(2,3)4/h5-7,10-13,15-16,18-19,22H,8-9,14,17H2,1-4H3,(H,37,38,39)/t22-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-thiazol-4-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-thiazol-4-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 698.79 g/mol, XLogP of 7.60, 6 rotatable bonds, 1 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-(3-methyl-1,2-thiazol-4-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 151690731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).