tert-butyl (3S,4S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate

C30H31BrF3N5O4S — CID 175713442

About tert-butyl (3S,4S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate

tert-butyl (3S,4S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate (PubChem CID 175713442) has the molecular formula C30H31BrF3N5O4S and a molecular weight of 694.57 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate
• PubChem CID: 175713442
• Molecular Formula: C30H31BrF3N5O4S
• Molecular Weight: 694.57 g/mol
• Exact Mass: 693.12
• IUPAC Name: tert-butyl (3S,4S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate
• SMILES: C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1Nc1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3cc(Br)ccc23)n1
• InChI: InChI=1S/C30H31BrF3N5O4S/c1-18-12-13-38(28(40)43-29(2,3)4)17-24(18)36-27-35-15-23(30(32,33)34)26(37-27)22-16-39(25-14-19(31)10-11-21(22)25)44(41,42)20-8-6-5-7-9-20/h5-11,14-16,18,24H,12-13,17H2,1-4H3,(H,35,36,37)/t18-,24+/m0/s1
• InChIKey: YGTBYJPIGBQEHV-MHECFPHRSA-N
• XLogP: 7.17
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.57
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate (CID 175713442) is tert-butyl (3S,4S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-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)c3cc(Br)ccc23)n1.

What is the InChIKey of tert-butyl (3S,4S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate?

The InChIKey is YGTBYJPIGBQEHV-MHECFPHRSA-N. The full InChI is InChI=1S/C30H31BrF3N5O4S/c1-18-12-13-38(28(40)43-29(2,3)4)17-24(18)36-27-35-15-23(30(32,33)34)26(37-27)22-16-39(25-14-19(31)10-11-21(22)25)44(41,42)20-8-6-5-7-9-20/h5-11,14-16,18,24H,12-13,17H2,1-4H3,(H,35,36,37)/t18-,24+/m0/s1.

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

tert-butyl (3S,4S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate has a molecular weight of 694.57 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 175713442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).