[5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate

C24H28ClF3N2O5 — CID 69020396

About [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate

[5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate (PubChem CID 69020396) has the molecular formula C24H28ClF3N2O5 and a molecular weight of 516.94 g/mol. Its IUPAC name is [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate.

Molecular Properties

• Compound Name: [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
• PubChem CID: 69020396
• Molecular Formula: C24H28ClF3N2O5
• Molecular Weight: 516.94 g/mol
• Exact Mass: 516.16
• IUPAC Name: [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
• SMILES: Cc1c(OC(=O)N[C@@H]2CCCC[C@H]2O)cc(-c2cc(C(F)(F)F)ccc2Cl)n1CC1COCCO1
• InChI: InChI=1S/C24H28ClF3N2O5/c1-14-22(35-23(32)29-19-4-2-3-5-21(19)31)11-20(30(14)12-16-13-33-8-9-34-16)17-10-15(24(26,27)28)6-7-18(17)25/h6-7,10-11,16,19,21,31H,2-5,8-9,12-13H2,1H3,(H,29,32)/t16?,19-,21-/m1/s1
• InChIKey: LTANUNCPDBBUPS-MUVQZQTDSA-N
• XLogP: 4.94
• TPSA: 81.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.94
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate?

The IUPAC name of [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate (CID 69020396) is [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate.

What is the SMILES notation for [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate?

The canonical SMILES for [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate is Cc1c(OC(=O)N[C@@H]2CCCC[C@H]2O)cc(-c2cc(C(F)(F)F)ccc2Cl)n1CC1COCCO1.

What is the InChIKey of [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate?

The InChIKey is LTANUNCPDBBUPS-MUVQZQTDSA-N. The full InChI is InChI=1S/C24H28ClF3N2O5/c1-14-22(35-23(32)29-19-4-2-3-5-21(19)31)11-20(30(14)12-16-13-33-8-9-34-16)17-10-15(24(26,27)28)6-7-18(17)25/h6-7,10-11,16,19,21,31H,2-5,8-9,12-13H2,1H3,(H,29,32)/t16?,19-,21-/m1/s1.

What are the key properties of [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate?

[5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate has a molecular weight of 516.94 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate is sourced from PubChem (CID 69020396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).