8-(5-chloro-2,4-difluorocyclohexa-1,3-dien-1-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-pyrimidin-1-ium-2-yliminomethyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C32H30ClF5N7O2S+ — CID 164541981

IUPAC8-(5-chloro-2,4-difluorocyclohexa-1,3-dien-1-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-pyrimidin-1-ium-2-yliminomethyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESC=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(C5=C(F)C=C(F)C(Cl)C5)c(C(F)(F)F)cc24)SCC(/C=N\c2nccc[nH+]2)C3)C[C@@H]1C
InChIInChI=1S/C32H29ClF5N7O2S/c1-4-25(46)45-16(2)12-43(13-17(45)3)29-20-8-21(32(36,37)38)26(19-9-22(33)24(35)10-23(19)34)28-27(20)44(31(47)42-29)14-18(15-48-28)11-41-30-39-6-5-7-40-30/h4-8,10-11,16-18,22H,1,9,12-15H2,2-3H3/p+1/b41-11-/t16-,17+,18?,22?
InChIKeyUCJXJLVYOAMKTB-TXILPDTNSA-O
MW707.15 g/mol
LogP5.91
Rot. Bonds5

About 8-(5-chloro-2,4-difluorocyclohexa-1,3-dien-1-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-pyrimidin-1-ium-2-yliminomethyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

8-(5-chloro-2,4-difluorocyclohexa-1,3-dien-1-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-pyrimidin-1-ium-2-yliminomethyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 164541981) has the molecular formula C32H30ClF5N7O2S+ and a molecular weight of 707.15 g/mol. Its IUPAC name is 8-(5-chloro-2,4-difluorocyclohexa-1,3-dien-1-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-pyrimidin-1-ium-2-yliminomethyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

Compound Name8-(5-chloro-2,4-difluorocyclohexa-1,3-dien-1-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-pyrimidin-1-ium-2-yliminomethyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
PubChem CID164541981
Molecular FormulaC32H30ClF5N7O2S+
Molecular Weight707.15 g/mol
Exact Mass706.18
IUPAC Name8-(5-chloro-2,4-difluorocyclohexa-1,3-dien-1-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-pyrimidin-1-ium-2-yliminomethyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESC=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(C5=C(F)C=C(F)C(Cl)C5)c(C(F)(F)F)cc24)SCC(/C=N\c2nccc[nH+]2)C3)C[C@@H]1C
InChIInChI=1S/C32H29ClF5N7O2S/c1-4-25(46)45-16(2)12-43(13-17(45)3)29-20-8-21(32(36,37)38)26(19-9-22(33)24(35)10-23(19)34)28-27(20)44(31(47)42-29)14-18(15-48-28)11-41-30-39-6-5-7-40-30/h4-8,10-11,16-18,22H,1,9,12-15H2,2-3H3/p+1/b41-11-/t16-,17+,18?,22?
InChIKeyUCJXJLVYOAMKTB-TXILPDTNSA-O
XLogP5.91
TPSA97.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.15
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-2,4-difluorocyclohexa-1,3-dien-1-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-pyrimidin-1-ium-2-yliminomethyl]-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 8-(5-chloro-2,4-difluorocyclohexa-1,3-dien-1-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-pyrimidin-1-ium-2-yliminomethyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 164541981) is 8-(5-chloro-2,4-difluorocyclohexa-1,3-dien-1-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-pyrimidin-1-ium-2-yliminomethyl]-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 8-(5-chloro-2,4-difluorocyclohexa-1,3-dien-1-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-pyrimidin-1-ium-2-yliminomethyl]-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 8-(5-chloro-2,4-difluorocyclohexa-1,3-dien-1-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-pyrimidin-1-ium-2-yliminomethyl]-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(C5=C(F)C=C(F)C(Cl)C5)c(C(F)(F)F)cc24)SCC(/C=N\c2nccc[nH+]2)C3)C[C@@H]1C.
What is the InChIKey of 8-(5-chloro-2,4-difluorocyclohexa-1,3-dien-1-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-pyrimidin-1-ium-2-yliminomethyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The InChIKey is UCJXJLVYOAMKTB-TXILPDTNSA-O. The full InChI is InChI=1S/C32H29ClF5N7O2S/c1-4-25(46)45-16(2)12-43(13-17(45)3)29-20-8-21(32(36,37)38)26(19-9-22(33)24(35)10-23(19)34)28-27(20)44(31(47)42-29)14-18(15-48-28)11-41-30-39-6-5-7-40-30/h4-8,10-11,16-18,22H,1,9,12-15H2,2-3H3/p+1/b41-11-/t16-,17+,18?,22?.
What are the key properties of 8-(5-chloro-2,4-difluorocyclohexa-1,3-dien-1-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-pyrimidin-1-ium-2-yliminomethyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
8-(5-chloro-2,4-difluorocyclohexa-1,3-dien-1-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-pyrimidin-1-ium-2-yliminomethyl]-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 707.15 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chloro-2,4-difluorocyclohexa-1,3-dien-1-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-pyrimidin-1-ium-2-yliminomethyl]-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 164541981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).