[2-[[4-[3-methyl-7-[3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-2-yl]phenyl]methyl]cyclobutyl]-(1,3-thiazol-4-yl)methanone

C29H29F3N2OS — CID 123764470

About [2-[[4-[3-methyl-7-[3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-2-yl]phenyl]methyl]cyclobutyl]-(1,3-thiazol-4-yl)methanone

[2-[[4-[3-methyl-7-[3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-2-yl]phenyl]methyl]cyclobutyl]-(1,3-thiazol-4-yl)methanone (PubChem CID 123764470) has the molecular formula C29H29F3N2OS and a molecular weight of 510.63 g/mol. Its IUPAC name is [2-[[4-[3-methyl-7-[3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-2-yl]phenyl]methyl]cyclobutyl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

• Compound Name: [2-[[4-[3-methyl-7-[3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-2-yl]phenyl]methyl]cyclobutyl]-(1,3-thiazol-4-yl)methanone
• PubChem CID: 123764470
• Molecular Formula: C29H29F3N2OS
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.20
• IUPAC Name: [2-[[4-[3-methyl-7-[3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-2-yl]phenyl]methyl]cyclobutyl]-(1,3-thiazol-4-yl)methanone
• SMILES: CC1CCCC(c2cccc(C(F)(F)F)c2)=NC1c1ccc(CC2CCC2C(=O)c2cscn2)cc1
• InChI: InChI=1S/C29H29F3N2OS/c1-18-4-2-7-25(22-5-3-6-23(15-22)29(30,31)32)34-27(18)20-10-8-19(9-11-20)14-21-12-13-24(21)28(35)26-16-36-17-33-26/h3,5-6,8-11,15-18,21,24,27H,2,4,7,12-14H2,1H3
• InChIKey: ALSVYOFOVJCSAA-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 42.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[3-methyl-7-[3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-2-yl]phenyl]methyl]cyclobutyl]-(1,3-thiazol-4-yl)methanone?

The IUPAC name of [2-[[4-[3-methyl-7-[3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-2-yl]phenyl]methyl]cyclobutyl]-(1,3-thiazol-4-yl)methanone (CID 123764470) is [2-[[4-[3-methyl-7-[3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-2-yl]phenyl]methyl]cyclobutyl]-(1,3-thiazol-4-yl)methanone.

What is the SMILES notation for [2-[[4-[3-methyl-7-[3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-2-yl]phenyl]methyl]cyclobutyl]-(1,3-thiazol-4-yl)methanone?

The canonical SMILES for [2-[[4-[3-methyl-7-[3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-2-yl]phenyl]methyl]cyclobutyl]-(1,3-thiazol-4-yl)methanone is CC1CCCC(c2cccc(C(F)(F)F)c2)=NC1c1ccc(CC2CCC2C(=O)c2cscn2)cc1.

What is the InChIKey of [2-[[4-[3-methyl-7-[3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-2-yl]phenyl]methyl]cyclobutyl]-(1,3-thiazol-4-yl)methanone?

The InChIKey is ALSVYOFOVJCSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2OS/c1-18-4-2-7-25(22-5-3-6-23(15-22)29(30,31)32)34-27(18)20-10-8-19(9-11-20)14-21-12-13-24(21)28(35)26-16-36-17-33-26/h3,5-6,8-11,15-18,21,24,27H,2,4,7,12-14H2,1H3.

What are the key properties of [2-[[4-[3-methyl-7-[3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-2-yl]phenyl]methyl]cyclobutyl]-(1,3-thiazol-4-yl)methanone?

[2-[[4-[3-methyl-7-[3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-2-yl]phenyl]methyl]cyclobutyl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 510.63 g/mol, XLogP of 7.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[3-methyl-7-[3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-2-yl]phenyl]methyl]cyclobutyl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 123764470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).