N-[2-[[1-(4-indazol-1-ylcyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide

C27H30F3N5O — CID 59541107

About N-[2-[[1-(4-indazol-1-ylcyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide

N-[2-[[1-(4-indazol-1-ylcyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide (PubChem CID 59541107) has the molecular formula C27H30F3N5O and a molecular weight of 497.57 g/mol. Its IUPAC name is N-[2-[[1-(4-indazol-1-ylcyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[1-(4-indazol-1-ylcyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 59541107
• Molecular Formula: C27H30F3N5O
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.24
• IUPAC Name: N-[2-[[1-(4-indazol-1-ylcyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide
• SMILES: C=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCC(n3ncc4ccccc43)CC2)C1
• InChI: InChI=1S/C27H30F3N5O/c1-18(14-31-26(36)19-6-4-7-21(13-19)27(28,29)30)33-22-16-34(17-22)23-9-11-24(12-10-23)35-25-8-3-2-5-20(25)15-32-35/h2-8,13,15,22-24,33H,1,9-12,14,16-17H2,(H,31,36)
• InChIKey: OCHAXYFEESSWJX-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(4-indazol-1-ylcyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[1-(4-indazol-1-ylcyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide (CID 59541107) is N-[2-[[1-(4-indazol-1-ylcyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[1-(4-indazol-1-ylcyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[1-(4-indazol-1-ylcyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide is C=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCC(n3ncc4ccccc43)CC2)C1.

What is the InChIKey of N-[2-[[1-(4-indazol-1-ylcyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide?

The InChIKey is OCHAXYFEESSWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O/c1-18(14-31-26(36)19-6-4-7-21(13-19)27(28,29)30)33-22-16-34(17-22)23-9-11-24(12-10-23)35-25-8-3-2-5-20(25)15-32-35/h2-8,13,15,22-24,33H,1,9-12,14,16-17H2,(H,31,36).

What are the key properties of N-[2-[[1-(4-indazol-1-ylcyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide?

N-[2-[[1-(4-indazol-1-ylcyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide has a molecular weight of 497.57 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-(4-indazol-1-ylcyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59541107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).