tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate

C27H43F3N4O4 — CID 118963120

About tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate (PubChem CID 118963120) has the molecular formula C27H43F3N4O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate
• PubChem CID: 118963120
• Molecular Formula: C27H43F3N4O4
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.32
• IUPAC Name: tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate
• SMILES: CN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1C1=CCC(COCC(F)(F)F)CC1
• InChI: InChI=1S/C27H43F3N4O4/c1-26(2,3)38-25(35)33(5)14-13-32(4)16-22-17-34(23-8-6-7-15-37-23)31-24(22)21-11-9-20(10-12-21)18-36-19-27(28,29)30/h11,17,20,23H,6-10,12-16,18-19H2,1-5H3
• InChIKey: FAHFXBJWMFEYKX-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 69.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate (CID 118963120) is tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate is CN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1C1=CCC(COCC(F)(F)F)CC1.

What is the InChIKey of tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate?

The InChIKey is FAHFXBJWMFEYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43F3N4O4/c1-26(2,3)38-25(35)33(5)14-13-32(4)16-22-17-34(23-8-6-7-15-37-23)31-24(22)21-11-9-20(10-12-21)18-36-19-27(28,29)30/h11,17,20,23H,6-10,12-16,18-19H2,1-5H3.

What are the key properties of tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate?

tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate has a molecular weight of 544.66 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate is sourced from PubChem (CID 118963120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).