[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]sulfamate

C30H35F3N4O5S — CID 46201907

About [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]sulfamate

[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]sulfamate (PubChem CID 46201907) has the molecular formula C30H35F3N4O5S and a molecular weight of 620.69 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]sulfamate.

Molecular Properties

• Compound Name: [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]sulfamate
• PubChem CID: 46201907
• Molecular Formula: C30H35F3N4O5S
• Molecular Weight: 620.69 g/mol
• Exact Mass: 620.23
• IUPAC Name: [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]sulfamate
• SMILES: COc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3nccc(C(F)(F)F)n3)CC2)c1
• InChI: InChI=1S/C30H35F3N4O5S/c1-19(2)23-10-7-11-24(20(3)4)26(23)42-43(39,40)36-27(38)29(21-8-6-9-22(18-21)41-5)13-16-37(17-14-29)28-34-15-12-25(35-28)30(31,32)33/h6-12,15,18-20H,13-14,16-17H2,1-5H3,(H,36,38)
• InChIKey: IYTYFFFPCZGGAT-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.69
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]sulfamate?

The IUPAC name of [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]sulfamate (CID 46201907) is [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]sulfamate.

What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]sulfamate?

The canonical SMILES for [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]sulfamate is COc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3nccc(C(F)(F)F)n3)CC2)c1.

What is the InChIKey of [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]sulfamate?

The InChIKey is IYTYFFFPCZGGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N4O5S/c1-19(2)23-10-7-11-24(20(3)4)26(23)42-43(39,40)36-27(38)29(21-8-6-9-22(18-21)41-5)13-16-37(17-14-29)28-34-15-12-25(35-28)30(31,32)33/h6-12,15,18-20H,13-14,16-17H2,1-5H3,(H,36,38).

What are the key properties of [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]sulfamate?

[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]sulfamate has a molecular weight of 620.69 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]sulfamate is sourced from PubChem (CID 46201907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).