3-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-N,2,5-trimethyl-N-[(Z)-1-[1-(1-methylpyrazol-4-yl)azetidin-3-yl]prop-1-enyl]benzamide

C29H33F4N5O — CID 176707264

About 3-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-N,2,5-trimethyl-N-[(Z)-1-[1-(1-methylpyrazol-4-yl)azetidin-3-yl]prop-1-enyl]benzamide

3-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-N,2,5-trimethyl-N-[(Z)-1-[1-(1-methylpyrazol-4-yl)azetidin-3-yl]prop-1-enyl]benzamide (PubChem CID 176707264) has the molecular formula C29H33F4N5O and a molecular weight of 543.61 g/mol. Its IUPAC name is 3-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-N,2,5-trimethyl-N-[(Z)-1-[1-(1-methylpyrazol-4-yl)azetidin-3-yl]prop-1-enyl]benzamide.

Molecular Properties

• Compound Name: 3-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-N,2,5-trimethyl-N-[(Z)-1-[1-(1-methylpyrazol-4-yl)azetidin-3-yl]prop-1-enyl]benzamide
• PubChem CID: 176707264
• Molecular Formula: C29H33F4N5O
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.26
• IUPAC Name: 3-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-N,2,5-trimethyl-N-[(Z)-1-[1-(1-methylpyrazol-4-yl)azetidin-3-yl]prop-1-enyl]benzamide
• SMILES: C/C=C(/C1CN(c2cnn(C)c2)C1)N(C)C(=O)c1cc(C)cc([C@@H](C)Nc2ccc(F)cc2C(F)(F)F)c1C
• InChI: InChI=1S/C29H33F4N5O/c1-7-27(20-14-38(15-20)22-13-34-36(5)16-22)37(6)28(39)24-11-17(2)10-23(18(24)3)19(4)35-26-9-8-21(30)12-25(26)29(31,32)33/h7-13,16,19-20,35H,14-15H2,1-6H3/b27-7-/t19-/m1/s1
• InChIKey: OOALOVXNRWUSSE-NSDMWJFDSA-N
• XLogP: 6.48
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-N,2,5-trimethyl-N-[(Z)-1-[1-(1-methylpyrazol-4-yl)azetidin-3-yl]prop-1-enyl]benzamide?

The IUPAC name of 3-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-N,2,5-trimethyl-N-[(Z)-1-[1-(1-methylpyrazol-4-yl)azetidin-3-yl]prop-1-enyl]benzamide (CID 176707264) is 3-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-N,2,5-trimethyl-N-[(Z)-1-[1-(1-methylpyrazol-4-yl)azetidin-3-yl]prop-1-enyl]benzamide.

What is the SMILES notation for 3-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-N,2,5-trimethyl-N-[(Z)-1-[1-(1-methylpyrazol-4-yl)azetidin-3-yl]prop-1-enyl]benzamide?

The canonical SMILES for 3-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-N,2,5-trimethyl-N-[(Z)-1-[1-(1-methylpyrazol-4-yl)azetidin-3-yl]prop-1-enyl]benzamide is C/C=C(/C1CN(c2cnn(C)c2)C1)N(C)C(=O)c1cc(C)cc([C@@H](C)Nc2ccc(F)cc2C(F)(F)F)c1C.

What is the InChIKey of 3-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-N,2,5-trimethyl-N-[(Z)-1-[1-(1-methylpyrazol-4-yl)azetidin-3-yl]prop-1-enyl]benzamide?

The InChIKey is OOALOVXNRWUSSE-NSDMWJFDSA-N. The full InChI is InChI=1S/C29H33F4N5O/c1-7-27(20-14-38(15-20)22-13-34-36(5)16-22)37(6)28(39)24-11-17(2)10-23(18(24)3)19(4)35-26-9-8-21(30)12-25(26)29(31,32)33/h7-13,16,19-20,35H,14-15H2,1-6H3/b27-7-/t19-/m1/s1.

What are the key properties of 3-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-N,2,5-trimethyl-N-[(Z)-1-[1-(1-methylpyrazol-4-yl)azetidin-3-yl]prop-1-enyl]benzamide?

3-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-N,2,5-trimethyl-N-[(Z)-1-[1-(1-methylpyrazol-4-yl)azetidin-3-yl]prop-1-enyl]benzamide has a molecular weight of 543.61 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-N,2,5-trimethyl-N-[(Z)-1-[1-(1-methylpyrazol-4-yl)azetidin-3-yl]prop-1-enyl]benzamide is sourced from PubChem (CID 176707264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).