8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrrolidin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C31H31ClF5N5O2S — CID 156521157

About 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrrolidin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrrolidin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156521157) has the molecular formula C31H31ClF5N5O2S and a molecular weight of 668.13 g/mol. Its IUPAC name is 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrrolidin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

• Compound Name: 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrrolidin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 156521157
• Molecular Formula: C31H31ClF5N5O2S
• Molecular Weight: 668.13 g/mol
• Exact Mass: 667.18
• IUPAC Name: 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrrolidin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(C(F)(F)F)cc24)SCC3CN2CCCC2)C[C@@H]1C
• InChI: InChI=1S/C31H31ClF5N5O2S/c1-4-25(43)41-16(2)12-40(13-17(41)3)29-20-9-21(31(35,36)37)26(19-10-22(32)24(34)11-23(19)33)28-27(20)42(30(44)38-29)18(15-45-28)14-39-7-5-6-8-39/h4,9-11,16-18H,1,5-8,12-15H2,2-3H3/t16-,17+,18?
• InChIKey: LKUMMEDDGYFVKD-JWTNVVGKSA-N
• XLogP: 6.37
• TPSA: 61.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.13
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrrolidin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The IUPAC name of 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrrolidin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156521157) is 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrrolidin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

What is the SMILES notation for 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrrolidin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The canonical SMILES for 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrrolidin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(C(F)(F)F)cc24)SCC3CN2CCCC2)C[C@@H]1C.

What is the InChIKey of 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrrolidin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The InChIKey is LKUMMEDDGYFVKD-JWTNVVGKSA-N. The full InChI is InChI=1S/C31H31ClF5N5O2S/c1-4-25(43)41-16(2)12-40(13-17(41)3)29-20-9-21(31(35,36)37)26(19-10-22(32)24(34)11-23(19)33)28-27(20)42(30(44)38-29)18(15-45-28)14-39-7-5-6-8-39/h4,9-11,16-18H,1,5-8,12-15H2,2-3H3/t16-,17+,18?.

What are the key properties of 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrrolidin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrrolidin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 668.13 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrrolidin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 156521157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).