tert-butyl N-[(12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-12-yl]carbamate

C32H33ClF5N5O4S — CID 164542374

About tert-butyl N-[(12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-12-yl]carbamate

tert-butyl N-[(12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-12-yl]carbamate (PubChem CID 164542374) has the molecular formula C32H33ClF5N5O4S and a molecular weight of 714.16 g/mol. Its IUPAC name is tert-butyl N-[(12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-12-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-12-yl]carbamate
• PubChem CID: 164542374
• Molecular Formula: C32H33ClF5N5O4S
• Molecular Weight: 714.16 g/mol
• Exact Mass: 713.19
• IUPAC Name: tert-butyl N-[(12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-12-yl]carbamate
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H](NC(=O)OC(C)(C)C)C3)C[C@@H]1C
• InChI: InChI=1S/C32H33ClF5N5O4S/c1-7-24(44)43-15(2)11-41(12-16(43)3)28-19-8-20(32(36,37)38)25(18-9-21(33)23(35)10-22(18)34)27-26(19)42(29(45)40-28)13-17(14-48-27)39-30(46)47-31(4,5)6/h7-10,15-17H,1,11-14H2,2-6H3,(H,39,46)/t15-,16+,17-/m0/s1
• InChIKey: DKRWDPVNNXNIPC-BBWFWOEESA-N
• XLogP: 6.62
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.16
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 tert-butyl N-[(12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-12-yl]carbamate?

The IUPAC name of tert-butyl N-[(12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-12-yl]carbamate (CID 164542374) is tert-butyl N-[(12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-12-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-12-yl]carbamate?

The canonical SMILES for tert-butyl N-[(12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-12-yl]carbamate is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H](NC(=O)OC(C)(C)C)C3)C[C@@H]1C.

What is the InChIKey of tert-butyl N-[(12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-12-yl]carbamate?

The InChIKey is DKRWDPVNNXNIPC-BBWFWOEESA-N. The full InChI is InChI=1S/C32H33ClF5N5O4S/c1-7-24(44)43-15(2)11-41(12-16(43)3)28-19-8-20(32(36,37)38)25(18-9-21(33)23(35)10-22(18)34)27-26(19)42(29(45)40-28)13-17(14-48-27)39-30(46)47-31(4,5)6/h7-10,15-17H,1,11-14H2,2-6H3,(H,39,46)/t15-,16+,17-/m0/s1.

What are the key properties of tert-butyl N-[(12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-12-yl]carbamate?

tert-butyl N-[(12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-12-yl]carbamate has a molecular weight of 714.16 g/mol, XLogP of 6.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-12-yl]carbamate is sourced from PubChem (CID 164542374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).