(12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(2-oxopyrrolidin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C31H31F4N5O3S — CID 164541300

About (12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(2-oxopyrrolidin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

(12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(2-oxopyrrolidin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 164541300) has the molecular formula C31H31F4N5O3S and a molecular weight of 629.68 g/mol. Its IUPAC name is (12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(2-oxopyrrolidin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

• Compound Name: (12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(2-oxopyrrolidin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 164541300
• Molecular Formula: C31H31F4N5O3S
• Molecular Weight: 629.68 g/mol
• Exact Mass: 629.21
• IUPAC Name: (12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(2-oxopyrrolidin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C(F)(F)F)cc24)SC[C@@H](N2CCCC2=O)C3)C[C@@H]1C
• InChI: InChI=1S/C31H31F4N5O3S/c1-4-24(41)40-17(2)13-37(14-18(40)3)29-22-12-23(31(33,34)35)26(19-7-9-20(32)10-8-19)28-27(22)39(30(43)36-29)15-21(16-44-28)38-11-5-6-25(38)42/h4,7-10,12,17-18,21H,1,5-6,11,13-16H2,2-3H3/t17-,18+,21-/m0/s1
• InChIKey: GTHHYWWVSMOJKJ-UEXGIBASSA-N
• XLogP: 4.93
• TPSA: 78.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.68
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(2-oxopyrrolidin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The IUPAC name of (12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(2-oxopyrrolidin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 164541300) is (12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(2-oxopyrrolidin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

What is the SMILES notation for (12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(2-oxopyrrolidin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The canonical SMILES for (12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(2-oxopyrrolidin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C(F)(F)F)cc24)SC[C@@H](N2CCCC2=O)C3)C[C@@H]1C.

What is the InChIKey of (12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(2-oxopyrrolidin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The InChIKey is GTHHYWWVSMOJKJ-UEXGIBASSA-N. The full InChI is InChI=1S/C31H31F4N5O3S/c1-4-24(41)40-17(2)13-37(14-18(40)3)29-22-12-23(31(33,34)35)26(19-7-9-20(32)10-8-19)28-27(22)39(30(43)36-29)15-21(16-44-28)38-11-5-6-25(38)42/h4,7-10,12,17-18,21H,1,5-6,11,13-16H2,2-3H3/t17-,18+,21-/m0/s1.

What are the key properties of (12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(2-oxopyrrolidin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

(12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(2-oxopyrrolidin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 629.68 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(2-oxopyrrolidin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 164541300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).